PubChemLite - Nsc366375 (C30H23ClN6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H23ClN6S/c1-19-11-17-23(18-12-19)36-28-27(35-34-22-15-13-21(31)14-16-22)29(33-25-9-5-4-8-24(25)32-28)37(30(36)38)26-10-6-3-7-20(26)2/h3-18,34H,1-2H3/b35-27+

InChIKey

GYQYCRIUJITDNV-ROMHNNFLSA-N

Compound name

(14E)-14-[(4-chlorophenyl)hydrazinylidene]-11-(2-methylphenyl)-13-(4-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]+	535.14662	238.4
[M+Na]+	557.12856	251.8
[M-H]-	533.13206	248.8
[M+NH4]+	552.17316	242.9
[M+K]+	573.10250	245.5
[M+H-H2O]+	517.13660	225.0
[M+HCOO]-	579.13754	248.9
[M+CH3COO]-	593.15319	245.3
[M+Na-2H]-	555.11401	243.2
[M]+	534.13879	243.2
[M]-	534.13989	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.14662

238.4

[M+Na]+

557.12856

251.8

[M-H]-

533.13206

248.8

[M+NH4]+

552.17316

242.9

[M+K]+

573.10250

245.5

[M+H-H2O]+

517.13660

225.0

[M+HCOO]-

579.13754

248.9

[M+CH3COO]-

593.15319

245.3

[M+Na-2H]-

555.11401

243.2

[M]+

534.13879

243.2

[M]-

534.13989

243.2

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

Nsc366375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe