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

147
Patents

188.01433 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.021606 134.4
[M+Na]+ 211.003548 143.8
[M-H]- 187.007054 137.6
[M+NH4]+ 206.048153 154.0
[M+K]+ 226.977488 141.6
[M+H-H2O]+ 171.011590 129.4
[M+HCOO]- 233.012531 152.5
[M+CH3COO]- 247.028181 174.5
[M+Na-2H]- 208.988996 140.0
[M]+ 188.01378142 138.1
[M]- 188.01487858 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