CID 75236

Pentamethylbenzoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=C(C(=C(C(=C1C)C)C(=O)O)C)C
InChI
InChI=1S/C12H16O2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h1-5H3,(H,13,14)
InChIKey
MNLKGWIYXCKWBU-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentamethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

441
Patents

192.11504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 138.9
[M+Na]+ 215.10426 149.4
[M-H]- 191.10776 142.7
[M+NH4]+ 210.14886 159.3
[M+K]+ 231.07820 147.0
[M+H-H2O]+ 175.11230 134.4
[M+HCOO]- 237.11324 160.7
[M+CH3COO]- 251.12889 187.8
[M+Na-2H]- 213.08971 140.7
[M]+ 192.11449 141.7
[M]- 192.11559 141.7
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