CID 6477335

Nsc645661

Structural Information

Molecular Formula
C20H16ClN3O4S
SMILES
CS(=O)(=O)N(CCC#N)C1=CC=C(C=C1)/C=C\2/C(=O)OC(=N2)C3=CC=CC=C3Cl
InChI
InChI=1S/C20H16ClN3O4S/c1-29(26,27)24(12-4-11-22)15-9-7-14(8-10-15)13-18-20(25)28-19(23-18)16-5-2-3-6-17(16)21/h2-3,5-10,13H,4,12H2,1H3/b18-13-
InChIKey
CEBBGRDDIPFNDL-AQTBWJFISA-N
Compound name
N-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-N-(2-cyanoethyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.055 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.06228 210.7
[M+Na]+ 452.04422 222.0
[M-H]- 428.04772 219.6
[M+NH4]+ 447.08882 219.9
[M+K]+ 468.01816 215.6
[M+H-H2O]+ 412.05226 195.8
[M+HCOO]- 474.05320 220.2
[M+CH3COO]- 488.06885 232.7
[M+Na-2H]- 450.02967 209.1
[M]+ 429.05445 212.0
[M]- 429.05555 212.0
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.