CID 10997746

86963-40-8

Structural Information

Molecular Formula
C8H10O3S
SMILES
CC(C1=CC=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C8H10O3S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)
InChIKey
COFMBBYARPOGBA-UHFFFAOYSA-N
Compound name
1-phenylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

913
Patents

186.03506 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.042336 136.2
[M+Na]+ 209.024278 144.1
[M-H]- 185.027784 138.9
[M+NH4]+ 204.068883 155.6
[M+K]+ 224.998218 141.7
[M+H-H2O]+ 169.032320 131.1
[M+HCOO]- 231.033261 152.7
[M+CH3COO]- 245.048911 175.1
[M+Na-2H]- 207.009726 140.7
[M]+ 186.03451142 137.8
[M]- 186.03560858 137.8
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