PubChemLite - Nsc366373 (C30H23ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C\3=NC4=CC=CC=C4N=C(/C3=N\NC5=CC=CC=C5OC)N(C2=S)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H23ClN6OS/c1-19-9-3-7-13-25(19)37-29-27(35-34-24-12-6-8-14-26(24)38-2)28(32-22-10-4-5-11-23(22)33-29)36(30(37)39)21-17-15-20(31)16-18-21/h3-18,34H,1-2H3/b35-27+

InChIKey

ZORGTVTUVABCNL-ROMHNNFLSA-N

Compound name

(14E)-11-(4-chlorophenyl)-14-[(2-methoxyphenyl)hydrazinylidene]-13-(2-methylphenyl)-2,9,11,13-tetrazatricyclo[8.3.1.03,8]tetradeca-1,3,5,7,9-pentaene-12-thione

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]+	551.14158	240.7
[M+Na]+	573.12352	253.7
[M-H]-	549.12702	251.2
[M+NH4]+	568.16812	244.5
[M+K]+	589.09746	248.4
[M+H-H2O]+	533.13156	227.2
[M+HCOO]-	595.13250	251.4
[M+CH3COO]-	609.14815	247.5
[M+Na-2H]-	571.10897	245.8
[M]+	550.13375	246.7
[M]-	550.13485	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.14158

240.7

[M+Na]+

573.12352

253.7

[M-H]-

549.12702

251.2

[M+NH4]+

568.16812

244.5

[M+K]+

589.09746

248.4

[M+H-H2O]+

533.13156

227.2

[M+HCOO]-

595.13250

251.4

[M+CH3COO]-

609.14815

247.5

[M+Na-2H]-

571.10897

245.8

[M]+

550.13375

246.7

[M]-

550.13485

246.7

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

Nsc366373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe