CID 124202112

Methylgallic acid-o-sulphate

Structural Information

Molecular Formula
C8H8O8S
SMILES
CC1=C(C(=C(C=C1C(=O)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)
InChIKey
XRHMVNYIWRBFDB-UHFFFAOYSA-N
Compound name
sulfo 3,4,5-trihydroxy-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

263.994 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00128 148.2
[M+Na]+ 286.98322 156.8
[M-H]- 262.98672 147.4
[M+NH4]+ 282.02782 162.5
[M+K]+ 302.95716 154.5
[M+H-H2O]+ 246.99126 143.3
[M+HCOO]- 308.99220 161.0
[M+CH3COO]- 323.00785 183.1
[M+Na-2H]- 284.96867 150.0
[M]+ 263.99345 152.0
[M]- 263.99455 152.0
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