PubChemLite - (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl n-methyl-n-(3-[?]ylpropyl)carbamodithioate (C29H28N2O3S3)

Structural Information

Molecular Formula

SMILES

CN(CCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)C(=S)SCN5C(=O)C6=CC=CC=C6S5(=O)=O

InChI

InChI=1S/C29H28N2O3S3/c1-30(28(35)36-19-31-27(32)23-11-4-7-14-26(23)37(31,33)34)18-8-16-29-17-15-20(21-9-2-5-12-24(21)29)22-10-3-6-13-25(22)29/h2-7,9-14,20H,8,15-19H2,1H3

InChIKey

RENAODHMJNVGBT-UHFFFAOYSA-N

Compound name

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamodithioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.13348	213.5
[M+Na]+	571.11542	217.4
[M-H]-	547.11892	214.5
[M+NH4]+	566.16002	228.0
[M+K]+	587.08936	211.9
[M+H-H2O]+	531.12346	206.2
[M+HCOO]-	593.12440	209.1
[M+CH3COO]-	607.14005	217.8
[M+Na-2H]-	569.10087	223.2
[M]+	548.12565	222.1
[M]-	548.12675	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.13348

213.5

[M+Na]+

571.11542

217.4

[M-H]-

547.11892

214.5

[M+NH4]+

566.16002

228.0

[M+K]+

587.08936

211.9

[M+H-H2O]+

531.12346

206.2

[M+HCOO]-

593.12440

209.1

[M+CH3COO]-

607.14005

217.8

[M+Na-2H]-

569.10087

223.2

[M]+

548.12565

222.1

[M]-

548.12675

222.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl n-methyl-n-(3-[?]ylpropyl)carbamodithioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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