CID 21518594

2-formyl-6-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

164.04735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 132.0
[M+Na]+ 187.03657 144.6
[M+NH4]+ 182.08117 139.6
[M+K]+ 203.01051 139.4
[M-H]- 163.04007 132.8
[M+Na-2H]- 185.02202 137.9
[M]+ 164.04680 133.9
[M]- 164.04790 133.9
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