CID 83615

2,5-dimethylphenylacetic acid

Structural Information

Molecular Formula
C10H12O2
SMILES
CC1=CC(=C(C=C1)C)CC(=O)O
InChI
InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
RUSCTNYOPQOXDJ-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

330
Patents

164.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 132.9
[M+Na]+ 187.072938 141.4
[M-H]- 163.076444 135.8
[M+NH4]+ 182.117543 153.4
[M+K]+ 203.046878 139.4
[M+H-H2O]+ 147.080980 127.9
[M+HCOO]- 209.081921 155.4
[M+CH3COO]- 223.097571 178.0
[M+Na-2H]- 185.058386 137.6
[M]+ 164.08317142 133.7
[M]- 164.08426858 133.7
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