CID 9588714

Brn 4898815

Structural Information

Molecular Formula
C35H31N7O2S
SMILES
CN1CCN(CC1)CN2C3=CC=CC=C3/C(=N\C4=NC(=C(S4)N=NC5=CC=C(C=C5)OC6=CC=CC=C6)C7=CC=CC=C7)/C2=O
InChI
InChI=1S/C35H31N7O2S/c1-40-20-22-41(23-21-40)24-42-30-15-9-8-14-29(30)32(34(42)43)37-35-36-31(25-10-4-2-5-11-25)33(45-35)39-38-26-16-18-28(19-17-26)44-27-12-6-3-7-13-27/h2-19H,20-24H2,1H3/b37-32+,39-38?
InChIKey
PWEUDKIPHGNJBH-PVWUYWGJSA-N
Compound name
(3E)-1-[(4-methylpiperazin-1-yl)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

613.226 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.23328 242.7
[M+Na]+ 636.21522 258.1
[M+NH4]+ 631.25982 249.1
[M+K]+ 652.18916 249.2
[M-H]- 612.21872 255.3
[M+Na-2H]- 634.20067 255.2
[M]+ 613.22545 248.9
[M]- 613.22655 248.9
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.