CID 298924

2-(2,4,5-trimethylphenyl)acetic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC(=C(C=C1C)CC(=O)O)C
InChI
InChI=1S/C11H14O2/c1-7-4-9(3)10(5-8(7)2)6-11(12)13/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey
NGJKVDNPUSPLQE-UHFFFAOYSA-N
Compound name
2-(2,4,5-trimethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

178.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 136.6
[M+Na]+ 201.08860 145.6
[M-H]- 177.09210 139.8
[M+NH4]+ 196.13320 156.9
[M+K]+ 217.06254 143.4
[M+H-H2O]+ 161.09664 131.7
[M+HCOO]- 223.09758 158.7
[M+CH3COO]- 237.11323 182.2
[M+Na-2H]- 199.07405 140.1
[M]+ 178.09883 138.2
[M]- 178.09993 138.2
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