CID 21752196

3-phenylpropane-1-sulfonic acid

Structural Information

Molecular Formula
C9H12O3S
SMILES
C1=CC=C(C=C1)CCCS(=O)(=O)O
InChI
InChI=1S/C9H12O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)
InChIKey
FERGWWFGBNJVCP-UHFFFAOYSA-N
Compound name
3-phenylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

294
Patents

200.05072 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05800 140.9
[M+Na]+ 223.03994 148.7
[M-H]- 199.04344 143.4
[M+NH4]+ 218.08454 159.9
[M+K]+ 239.01388 145.5
[M+H-H2O]+ 183.04798 135.5
[M+HCOO]- 245.04892 158.2
[M+CH3COO]- 259.06457 177.3
[M+Na-2H]- 221.02539 146.0
[M]+ 200.05017 143.5
[M]- 200.05127 143.5
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