CID 109503

Sulfonated cresol

Structural Information

Molecular Formula
C7H8O4S
SMILES
CC1=CC(=CC=C1)OS(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c1-6-3-2-4-7(5-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey
HZGJZZQVDDYIIO-UHFFFAOYSA-N
Compound name
(3-methylphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

98
Patents

188.01433 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02161 134.4
[M+Na]+ 211.00355 143.8
[M-H]- 187.00705 137.6
[M+NH4]+ 206.04815 154.0
[M+K]+ 226.97749 141.6
[M+H-H2O]+ 171.01159 129.4
[M+HCOO]- 233.01253 152.5
[M+CH3COO]- 247.02818 174.5
[M+Na-2H]- 208.98900 140.0
[M]+ 188.01378 138.1
[M]- 188.01488 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe