PubChemLite - Nsc371182 (C27H18ClN7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N/N=C\2/C3=NC4=CC=CC=C4N=C2N(C(=S)N3C5=CC=C(C=C5)Cl)C6=CC=CC=N6

InChI

InChI=1S/C27H18ClN7S/c28-18-13-15-20(16-14-18)34-25-24(33-32-19-8-2-1-3-9-19)26(31-22-11-5-4-10-21(22)30-25)35(27(34)36)23-12-6-7-17-29-23/h1-17,32H/b33-24-

InChIKey

URSSTGWKYRGLHQ-GIBOGKFOSA-N

Compound name

(14Z)-11-(4-chlorophenyl)-14-(phenylhydrazinylidene)-13-pyridin-2-yl-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]+	508.11058	226.0
[M+Na]+	530.09252	239.5
[M-H]-	506.09602	235.1
[M+NH4]+	525.13712	229.9
[M+K]+	546.06646	232.8
[M+H-H2O]+	490.10056	212.1
[M+HCOO]-	552.10150	236.4
[M+CH3COO]-	566.11715	233.1
[M+Na-2H]-	528.07797	234.1
[M]+	507.10275	229.6
[M]-	507.10385	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.11058

226.0

[M+Na]+

530.09252

239.5

[M-H]-

506.09602

235.1

[M+NH4]+

525.13712

229.9

[M+K]+

546.06646

232.8

[M+H-H2O]+

490.10056

212.1

[M+HCOO]-

552.10150

236.4

[M+CH3COO]-

566.11715

233.1

[M+Na-2H]-

528.07797

234.1

[M]+

507.10275

229.6

[M]-

507.10385

229.6

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

Nsc371182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe