42135-83-1 (C28H24N6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C(=N\NC(=S)NC2=CC=CC=C2)/C(=N/NC(=S)NC3=CC=CC=C3)/C4=CC=CC=C4

InChI

InChI=1S/C28H24N6S2/c35-27(29-23-17-9-3-10-18-23)33-31-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)32-34-28(36)30-24-19-11-4-12-20-24/h1-20H,(H2,29,33,35)(H2,30,34,36)/b31-25+,32-26+

InChIKey

PPNUJBYQXJIQMK-YESHOFFLSA-N

Compound name

1-[(E)-[(2E)-1,2-diphenyl-2-(phenylcarbamothioylhydrazinylidene)ethylidene]amino]-3-phenylthiourea

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]+	509.157676	212.3
[M+Na]+	531.139618	212.2
[M-H]-	507.143124	223.6
[M+NH4]+	526.184223	217.0
[M+K]+	547.113558	203.5
[M+H-H2O]+	491.147660	200.6
[M+HCOO]-	553.148601	229.0
[M+CH3COO]-	567.164251	217.5
[M+Na-2H]-	529.125066	217.8
[M]+	508.14985142	208.2
[M]-	508.15094858	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.157676

212.3

[M+Na]+

531.139618

212.2

[M-H]-

507.143124

223.6

[M+NH4]+

526.184223

217.0

[M+K]+

547.113558

203.5

[M+H-H2O]+

491.147660

200.6

[M+HCOO]-

553.148601

229.0

[M+CH3COO]-

567.164251

217.5

[M+Na-2H]-

529.125066

217.8

[M]+

508.14985142

208.2

[M]-

508.15094858

208.2

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

42135-83-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe