CID 122164837

Methyl-4-hydroxybenzoate sulfate

Structural Information

Molecular Formula
C8H8O6S
SMILES
COC(=O)C1=CC=C(C=C1)OS(=O)(=O)O
InChI
InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKey
IBEAHXYYSZWGED-UHFFFAOYSA-N
Compound name
methyl 4-sulfooxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

232.00417 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01145 143.8
[M+Na]+ 254.99339 152.3
[M-H]- 230.99689 146.8
[M+NH4]+ 250.03799 161.3
[M+K]+ 270.96733 151.0
[M+H-H2O]+ 215.00143 138.3
[M+HCOO]- 277.00237 161.2
[M+CH3COO]- 291.01802 181.2
[M+Na-2H]- 252.97884 148.3
[M]+ 232.00362 149.3
[M]- 232.00472 149.3
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