CID 12574638

3-phenylpropane-1-sulfonamide

Structural Information

Molecular Formula
C9H13NO2S
SMILES
C1=CC=C(C=C1)CCCS(=O)(=O)N
InChI
InChI=1S/C9H13NO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)
InChIKey
MCAXOOCHYNKTRY-UHFFFAOYSA-N
Compound name
3-phenylpropane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

134
Patents

199.0667 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.073976 141.4
[M+Na]+ 222.055918 148.9
[M-H]- 198.059424 144.6
[M+NH4]+ 217.100523 160.5
[M+K]+ 238.029858 145.5
[M+H-H2O]+ 182.063960 135.5
[M+HCOO]- 244.064901 160.3
[M+CH3COO]- 258.080551 182.0
[M+Na-2H]- 220.041366 146.2
[M]+ 199.06615142 142.6
[M]- 199.06724858 142.6
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