PubChemLite - 123253-01-0 (C19H18ClN3O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OC)C(=O)OC1=C(N(S(=O)(=O)C2=C1SC(=C2)Cl)C)C(=O)NC3=CC=CC=N3

InChI

InChI=1S/C19H18ClN3O7S2/c1-19(2,17(25)29-4)18(26)30-14-13(16(24)22-12-7-5-6-8-21-12)23(3)32(27,28)10-9-11(20)31-15(10)14/h5-9H,1-4H3,(H,21,22,24)

InChIKey

DSRNSJLBASDURF-UHFFFAOYSA-N

Compound name

1-O-[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 3-O-methyl 2,2-dimethylpropanedioate

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]+	500.03475	205.6
[M+Na]+	522.01669	213.4
[M-H]-	498.02019	210.9
[M+NH4]+	517.06129	215.7
[M+K]+	537.99063	209.8
[M+H-H2O]+	482.02473	201.1
[M+HCOO]-	544.02567	208.7
[M+CH3COO]-	558.04132	233.8
[M+Na-2H]-	520.00214	207.4
[M]+	499.02692	216.7
[M]-	499.02802	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.03475

205.6

[M+Na]+

522.01669

213.4

[M-H]-

498.02019

210.9

[M+NH4]+

517.06129

215.7

[M+K]+

537.99063

209.8

[M+H-H2O]+

482.02473

201.1

[M+HCOO]-

544.02567

208.7

[M+CH3COO]-

558.04132

233.8

[M+Na-2H]-

520.00214

207.4

[M]+

499.02692

216.7

[M]-

499.02802

216.7

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

123253-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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