CID 6477336

Nsc645663

Structural Information

Molecular Formula
C28H23N3O4S
SMILES
CC1=C(C=CC(=C1)N(CCC#N)S(=O)(=O)C2=CC=CC=C2)/C=C\3/C(=O)OC(=N3)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C28H23N3O4S/c1-21-19-24(31(18-8-17-29)36(33,34)25-11-6-3-7-12-25)15-14-23(21)20-26-28(32)35-27(30-26)16-13-22-9-4-2-5-10-22/h2-7,9-16,19-20H,8,18H2,1H3/b16-13+,26-20-
InChIKey
KKZCTSPXZZVXLJ-FBPGSLRJSA-N
Compound name
N-(2-cyanoethyl)-N-[3-methyl-4-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.14093 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.14821 235.2
[M+Na]+ 520.13015 244.2
[M-H]- 496.13365 245.1
[M+NH4]+ 515.17475 240.1
[M+K]+ 536.10409 236.0
[M+H-H2O]+ 480.13819 217.8
[M+HCOO]- 542.13913 247.3
[M+CH3COO]- 556.15478 245.8
[M+Na-2H]- 518.11560 232.0
[M]+ 497.14038 233.3
[M]- 497.14148 233.3
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.