CID 43405474

N-[4-(pyrrolidine-1-sulfonyl)phenyl]prop-2-enamide

Structural Information

Molecular Formula
C13H16N2O3S
SMILES
C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2
InChI
InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
InChIKey
YWRDIVXHYHFOLT-UHFFFAOYSA-N
Compound name
N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

280.08817 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09545 163.8
[M+Na]+ 303.07739 170.1
[M-H]- 279.08089 169.0
[M+NH4]+ 298.12199 180.0
[M+K]+ 319.05133 166.2
[M+H-H2O]+ 263.08543 156.8
[M+HCOO]- 325.08637 179.9
[M+CH3COO]- 339.10202 195.4
[M+Na-2H]- 301.06284 164.7
[M]+ 280.08762 163.3
[M]- 280.08872 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe