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 153.0
[M+Na]+ 286.98322 161.1
[M+NH4]+ 282.02782 156.2
[M+K]+ 302.95716 159.4
[M-H]- 262.98672 148.8
[M+Na-2H]- 284.96867 153.4
[M]+ 263.99345 152.9
[M]- 263.99455 152.9
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

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