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 245.4
[M+Na]+ 643.18868 250.7
[M-H]- 619.19218 266.5
[M+NH4]+ 638.23328 249.2
[M+K]+ 659.16262 243.9
[M+H-H2O]+ 603.19672 231.3
[M+HCOO]- 665.19766 268.1
[M+CH3COO]- 679.21331 252.3
[M+Na-2H]- 641.17413 245.3
[M]+ 620.19891 250.2
[M]- 620.20001 250.2
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.