CID 9588715

Brn 4898061

Structural Information

Molecular Formula
C37H28N6O2S
SMILES
CN(CN1C2=CC=CC=C2/C(=N\C3=NC(=C(S3)N=NC4=CC=C(C=C4)OC5=CC=CC=C5)C6=CC=CC=C6)/C1=O)C7=CC=CC=C7
InChI
InChI=1S/C37H28N6O2S/c1-42(28-15-7-3-8-16-28)25-43-32-20-12-11-19-31(32)34(36(43)44)39-37-38-33(26-13-5-2-6-14-26)35(46-37)41-40-27-21-23-30(24-22-27)45-29-17-9-4-10-18-29/h2-24H,25H2,1H3/b39-34+,41-40?
InChIKey
OFWPRQOBOIGDKK-FSQGAJLWSA-N
Compound name
(3E)-1-[(N-methylanilino)methyl]-3-[[5-[(4-phenoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-yl]imino]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.19946 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.20674 246.3
[M+Na]+ 643.18868 262.7
[M+NH4]+ 638.23328 253.8
[M+K]+ 659.16262 252.7
[M-H]- 619.19218 261.2
[M+Na-2H]- 641.17413 261.6
[M]+ 620.19891 253.5
[M]- 620.20001 253.5
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.