CID 17452

2,3,5,6-tetramethylbenzoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC(=C(C(=C1C)C(=O)O)C)C
InChI
InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)
InChIKey
STIDRZRESMTQBD-UHFFFAOYSA-N
Compound name
2,3,5,6-tetramethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

334
Patents

178.09938 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 135.4
[M+Na]+ 201.08860 145.4
[M-H]- 177.09210 139.0
[M+NH4]+ 196.13320 156.1
[M+K]+ 217.06254 143.2
[M+H-H2O]+ 161.09664 130.8
[M+HCOO]- 223.09758 157.6
[M+CH3COO]- 237.11323 183.5
[M+Na-2H]- 199.07405 138.4
[M]+ 178.09883 137.4
[M]- 178.09993 137.4
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