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 242.4
[M+Na]+ 636.21522 247.5
[M-H]- 612.21872 259.6
[M+NH4]+ 631.25982 243.8
[M+K]+ 652.18916 239.2
[M+H-H2O]+ 596.22326 227.8
[M+HCOO]- 658.22420 258.2
[M+CH3COO]- 672.23985 247.8
[M+Na-2H]- 634.20067 239.3
[M]+ 613.22545 243.6
[M]- 613.22655 243.6
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.