CID 417606

2-phenylethane-1-sulfonic acid

Structural Information

Molecular Formula
C8H10O3S
SMILES
C1=CC=C(C=C1)CCS(=O)(=O)O
InChI
InChI=1S/C8H10O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)
InChIKey
ZTJLYUVAFAMUKO-UHFFFAOYSA-N
Compound name
2-phenylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1271
Patents

186.03506 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 136.4
[M+Na]+ 209.02428 144.7
[M-H]- 185.02778 139.1
[M+NH4]+ 204.06888 155.9
[M+K]+ 224.99822 141.7
[M+H-H2O]+ 169.03232 131.2
[M+HCOO]- 231.03326 154.0
[M+CH3COO]- 245.04891 174.3
[M+Na-2H]- 207.00973 142.0
[M]+ 186.03451 138.6
[M]- 186.03561 138.6
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