CID 86599490

775336-58-8

Structural Information

Molecular Formula
C9H8O4
SMILES
CC1=CC(=CC(=C1O)C=O)C(=O)O
InChI
InChI=1S/C9H8O4/c1-5-2-6(9(12)13)3-7(4-10)8(5)11/h2-4,11H,1H3,(H,12,13)
InChIKey
ZCLRACWELYCDDI-UHFFFAOYSA-N
Compound name
3-formyl-4-hydroxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

180.04225 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 132.9
[M+Na]+ 203.03147 142.4
[M-H]- 179.03497 134.9
[M+NH4]+ 198.07607 152.1
[M+K]+ 219.00541 140.3
[M+H-H2O]+ 163.03951 128.1
[M+HCOO]- 225.04045 154.8
[M+CH3COO]- 239.05610 177.1
[M+Na-2H]- 201.01692 137.0
[M]+ 180.04170 134.0
[M]- 180.04280 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe