CID 656883

4-hydroxymethylsalicylic acid

Structural Information

Molecular Formula
C8H8O4
SMILES
C1=CC(=C(C=C1CO)O)C(=O)O
InChI
InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)
InChIKey
DSQWHAJLUOQMFI-UHFFFAOYSA-N
Compound name
2-hydroxy-4-(hydroxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

168.04225 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 131.4
[M+Na]+ 191.03147 139.7
[M-H]- 167.03497 131.8
[M+NH4]+ 186.07607 150.1
[M+K]+ 207.00541 137.4
[M+H-H2O]+ 151.03951 126.7
[M+HCOO]- 213.04045 151.9
[M+CH3COO]- 227.05610 171.2
[M+Na-2H]- 189.01692 136.1
[M]+ 168.04170 130.6
[M]- 168.04280 130.6
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