CID 9556177

Nsc671408

Structural Information

Molecular Formula
C31H21N5O2S
SMILES
C1=CC=C(C=C1)N=C2C(=NC3=CC=CC=C3)N(C(=S)N2C4=CC=CC=C4)/N=C/C5=CC6=CC=CC=C6OC5=O
InChI
InChI=1S/C31H21N5O2S/c37-30-23(20-22-12-10-11-19-27(22)38-30)21-32-36-29(34-25-15-6-2-7-16-25)28(33-24-13-4-1-5-14-24)35(31(36)39)26-17-8-3-9-18-26/h1-21H/b32-21+,33-28?,34-29?
InChIKey
FSDBHZYYZJONEK-PYTNSIDASA-N
Compound name
3-[(E)-[3-phenyl-4,5-bis(phenylimino)-2-sulfanylideneimidazolidin-1-yl]iminomethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.1416 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.14888 230.5
[M+Na]+ 550.13082 238.8
[M-H]- 526.13432 248.2
[M+NH4]+ 545.17542 235.3
[M+K]+ 566.10476 230.6
[M+H-H2O]+ 510.13886 216.8
[M+HCOO]- 572.13980 250.4
[M+CH3COO]- 586.15545 238.5
[M+Na-2H]- 548.11627 231.9
[M]+ 527.14105 232.3
[M]- 527.14215 232.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.