CID 9588710

139032-29-4

Structural Information

Molecular Formula
C34H29ClN6O2S
SMILES
CCN(CC)CN1C2=CC=CC=C2/C(=N\C3=NC(=C(S3)N=NC4=CC=C(C=C4)OC5=CC=C(C=C5)Cl)C6=CC=CC=C6)/C1=O
InChI
InChI=1S/C34H29ClN6O2S/c1-3-40(4-2)22-41-29-13-9-8-12-28(29)31(33(41)42)37-34-36-30(23-10-6-5-7-11-23)32(44-34)39-38-25-16-20-27(21-17-25)43-26-18-14-24(35)15-19-26/h5-21H,3-4,22H2,1-2H3/b37-31+,39-38?
InChIKey
UQCLSHURQKILPA-JTJCPQIOSA-N
Compound name
(3E)-3-[[5-[[4-(4-chlorophenoxy)phenyl]diazenyl]-4-phenyl-1,3-thiazol-2-yl]imino]-1-(diethylaminomethyl)indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.17615 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.18343 252.7
[M+Na]+ 643.16537 259.6
[M-H]- 619.16887 271.6
[M+NH4]+ 638.20997 258.5
[M+K]+ 659.13931 252.5
[M+H-H2O]+ 603.17341 239.6
[M+HCOO]- 665.17435 271.1
[M+CH3COO]- 679.19000 259.9
[M+Na-2H]- 641.15082 250.2
[M]+ 620.17560 262.6
[M]- 620.17670 262.6
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.