CID 12073

3,4-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H10O2
SMILES
CC1=C(C=C(C=C1)C(=O)O)C
InChI
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
InChIKey
OPVAJFQBSDUNQA-UHFFFAOYSA-N
Compound name
3,4-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

2469
Patents

150.06808 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.07536 128.2
[M+Na]+ 173.05730 137.1
[M-H]- 149.06080 131.3
[M+NH4]+ 168.10190 149.3
[M+K]+ 189.03124 135.3
[M+H-H2O]+ 133.06534 123.4
[M+HCOO]- 195.06628 151.0
[M+CH3COO]- 209.08193 174.9
[M+Na-2H]- 171.04275 133.4
[M]+ 150.06753 128.6
[M]- 150.06863 128.6
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