CID 75077

Methyl gentisate

Structural Information

Molecular Formula
C8H8O4
SMILES
COC(=O)C1=C(C=CC(=C1)O)O
InChI
InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
InChIKey
XGDPKUKRQHHZTH-UHFFFAOYSA-N
Compound name
methyl 2,5-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

1453
Patents

168.04225 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.049526 130.8
[M+Na]+ 191.031468 139.6
[M-H]- 167.034974 132.6
[M+NH4]+ 186.076073 150.3
[M+K]+ 207.005408 138.2
[M+H-H2O]+ 151.039510 125.8
[M+HCOO]- 213.040451 152.8
[M+CH3COO]- 227.056101 172.9
[M+Na-2H]- 189.016916 136.0
[M]+ 168.04170142 131.7
[M]- 168.04279858 131.7
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