CID 17314

2,3,6-trimethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

164.08372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 131.9
[M+Na]+ 187.07294 141.3
[M-H]- 163.07644 135.2
[M+NH4]+ 182.11754 152.7
[M+K]+ 203.04688 139.3
[M+H-H2O]+ 147.08098 127.2
[M+HCOO]- 209.08192 154.3
[M+CH3COO]- 223.09757 179.2
[M+Na-2H]- 185.05839 135.9
[M]+ 164.08317 133.1
[M]- 164.08427 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

literature stripe

Patent stripe

patents stripe