CID 80438

5-formyl-2-hydroxy-3-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

180.04225 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.049526 132.9
[M+Na]+ 203.031468 142.4
[M-H]- 179.034974 134.9
[M+NH4]+ 198.076073 152.1
[M+K]+ 219.005408 140.3
[M+H-H2O]+ 163.039510 128.1
[M+HCOO]- 225.040451 154.8
[M+CH3COO]- 239.056101 177.1
[M+Na-2H]- 201.016916 137.0
[M]+ 180.04170142 134.0
[M]- 180.04279858 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