CID 75534

2,3,5-trimethylbenzoic acid

Structural Information

Molecular Formula
C10H12O2
SMILES
CC1=CC(=C(C(=C1)C(=O)O)C)C
InChI
InChI=1S/C10H12O2/c1-6-4-7(2)8(3)9(5-6)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey
WJPISYUIIFJNPA-UHFFFAOYSA-N
Compound name
2,3,5-trimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

480
Patents

164.08372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 131.9
[M+Na]+ 187.072938 141.3
[M-H]- 163.076444 135.2
[M+NH4]+ 182.117543 152.7
[M+K]+ 203.046878 139.3
[M+H-H2O]+ 147.080980 127.2
[M+HCOO]- 209.081921 154.3
[M+CH3COO]- 223.097571 179.2
[M+Na-2H]- 185.058386 135.9
[M]+ 164.08317142 133.1
[M]- 164.08426858 133.1
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