CID 5865115

853407-10-0

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
CC(=O)NC1=CC=C(C=C1)/C=C(\C#N)/S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H14N2O3S/c1-13(20)19-15-9-7-14(8-10-15)11-17(12-18)23(21,22)16-5-3-2-4-6-16/h2-11H,1H3,(H,19,20)/b17-11+
InChIKey
KOXMPKKZTIHEEH-GZTJUZNOSA-N
Compound name
N-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0725 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 189.5
[M+Na]+ 349.06172 197.9
[M-H]- 325.06522 194.9
[M+NH4]+ 344.10632 201.5
[M+K]+ 365.03566 192.1
[M+H-H2O]+ 309.06976 175.2
[M+HCOO]- 371.07070 202.7
[M+CH3COO]- 385.08635 215.3
[M+Na-2H]- 347.04717 190.0
[M]+ 326.07195 185.2
[M]- 326.07305 185.2
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.