CID 82652344

5-formyl-2-methylbenzoic acid

Structural Information

Molecular Formula
C9H8O3
SMILES
CC1=C(C=C(C=C1)C=O)C(=O)O
InChI
InChI=1S/C9H8O3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
MVVDVVGJOWHJMU-UHFFFAOYSA-N
Compound name
5-formyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

164.04735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 129.9
[M+Na]+ 187.036568 139.0
[M-H]- 163.040074 133.0
[M+NH4]+ 182.081173 150.2
[M+K]+ 203.010508 137.1
[M+H-H2O]+ 147.044610 124.9
[M+HCOO]- 209.045551 153.1
[M+CH3COO]- 223.061201 176.1
[M+Na-2H]- 185.022016 135.2
[M]+ 164.04680142 131.0
[M]- 164.04789858 131.0
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