CID 6477348

Nsc645681

Structural Information

Molecular Formula
C31H28N6O3S
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=C\2/C(=O)N(C(=N2)/C=C/C3=CC=CC=C3)C4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C31H28N6O3S/c1-23-21-27(36(19-5-17-32)20-6-18-33)11-10-25(23)22-29-31(38)37(26-12-14-28(15-13-26)41(34,39)40)30(35-29)16-9-24-7-3-2-4-8-24/h2-4,7-16,21-22H,5-6,19-20H2,1H3,(H2,34,39,40)/b16-9+,29-22-
InChIKey
OGQPJIGUPZYTLI-FTMGPJKFSA-N
Compound name
4-[(4Z)-4-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]methylidene]-5-oxo-2-[(E)-2-phenylethenyl]imidazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.19434 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.20162 245.7
[M+Na]+ 587.18356 253.4
[M-H]- 563.18706 250.1
[M+NH4]+ 582.22816 246.5
[M+K]+ 603.15750 244.4
[M+H-H2O]+ 547.19160 225.7
[M+HCOO]- 609.19254 250.3
[M+CH3COO]- 623.20819 262.2
[M+Na-2H]- 585.16901 238.4
[M]+ 564.19379 237.8
[M]- 564.19489 237.8
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.