PubChemLite - Nsc366376 (C30H24N6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C\3=NC4=CC=CC=C4N=C(/C3=N\NC5=CC=CC=C5)N(C2=S)C6=CC=CC=C6C

InChI

InChI=1S/C30H24N6S/c1-20-16-18-23(19-17-20)35-28-27(34-33-22-11-4-3-5-12-22)29(32-25-14-8-7-13-24(25)31-28)36(30(35)37)26-15-9-6-10-21(26)2/h3-19,33H,1-2H3/b34-27-

InChIKey

QLVWJXNNWUPSMT-YLHCSOALSA-N

Compound name

(14Z)-11-(2-methylphenyl)-13-(4-methylphenyl)-14-(phenylhydrazinylidene)-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]+	501.18558	233.4
[M+Na]+	523.16752	244.9
[M-H]-	499.17102	244.0
[M+NH4]+	518.21212	238.0
[M+K]+	539.14146	238.7
[M+H-H2O]+	483.17556	220.5
[M+HCOO]-	545.17650	248.0
[M+CH3COO]-	559.19215	240.3
[M+Na-2H]-	521.15297	239.2
[M]+	500.17775	235.5
[M]-	500.17885	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.18558

233.4

[M+Na]+

523.16752

244.9

[M-H]-

499.17102

244.0

[M+NH4]+

518.21212

238.0

[M+K]+

539.14146

238.7

[M+H-H2O]+

483.17556

220.5

[M+HCOO]-

545.17650

248.0

[M+CH3COO]-

559.19215

240.3

[M+Na-2H]-

521.15297

239.2

[M]+

500.17775

235.5

[M]-

500.17885

235.5

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

Nsc366376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe