CID 407379

4-hydroxy-3-methylbenzenesulfonic acid

Structural Information

Molecular Formula
C7H8O4S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)O
InChI
InChI=1S/C7H8O4S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4,8H,1H3,(H,9,10,11)
InChIKey
YCOXCINCKKAZMJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

457
Patents

188.01433 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02161 136.8
[M+Na]+ 211.00355 148.0
[M+NH4]+ 206.04815 143.8
[M+K]+ 226.97749 142.4
[M-H]- 187.00705 136.3
[M+Na-2H]- 208.98900 141.2
[M]+ 188.01378 138.6
[M]- 188.01488 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