CID 7532

Phenylmethanesulfonic acid

Structural Information

Molecular Formula
C7H8O3S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)O
InChI
InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKey
NIXKBAZVOQAHGC-UHFFFAOYSA-N
Compound name
phenylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

33073
Patents

172.01941 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 131.9
[M+Na]+ 195.00863 140.6
[M-H]- 171.01213 134.8
[M+NH4]+ 190.05323 152.0
[M+K]+ 210.98257 137.9
[M+H-H2O]+ 155.01667 127.0
[M+HCOO]- 217.01761 149.9
[M+CH3COO]- 231.03326 171.2
[M+Na-2H]- 192.99408 138.0
[M]+ 172.01886 133.8
[M]- 172.01996 133.8
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