PubChemLite - Nsc366380 (C29H23N7OS)

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=CC=N6

InChI

InChI=1S/C29H23N7OS/c1-19-11-3-7-15-23(19)35-27-26(34-33-22-14-6-8-16-24(22)37-2)28(32-21-13-5-4-12-20(21)31-27)36(29(35)38)25-17-9-10-18-30-25/h3-18,33H,1-2H3/b34-26-

InChIKey

LKURZZQMNCNCBP-CLIDGEQKSA-N

Compound name

(14Z)-14-[(2-methoxyphenyl)hydrazinylidene]-11-(2-methylphenyl)-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]+	518.17574	235.6
[M+Na]+	540.15768	247.3
[M-H]-	516.16118	245.3
[M+NH4]+	535.20228	238.2
[M+K]+	556.13162	241.6
[M+H-H2O]+	500.16572	221.7
[M+HCOO]-	562.16666	249.4
[M+CH3COO]-	576.18231	242.0
[M+Na-2H]-	538.14313	242.3
[M]+	517.16791	238.9
[M]-	517.16901	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.17574

235.6

[M+Na]+

540.15768

247.3

[M-H]-

516.16118

245.3

[M+NH4]+

535.20228

238.2

[M+K]+

556.13162

241.6

[M+H-H2O]+

500.16572

221.7

[M+HCOO]-

562.16666

249.4

[M+CH3COO]-

576.18231

242.0

[M+Na-2H]-

538.14313

242.3

[M]+

517.16791

238.9

[M]-

517.16901

238.9

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

Nsc366380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe