CID 19824807

2-(2,4-dimethylphenyl)propanoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC(=C(C=C1)C(C)C(=O)O)C
InChI
InChI=1S/C11H14O2/c1-7-4-5-10(8(2)6-7)9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)
InChIKey
LVVAPTNDJWXUDI-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

178.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.5
[M+Na]+ 201.08860 145.3
[M-H]- 177.09210 140.3
[M+NH4]+ 196.13320 157.4
[M+K]+ 217.06254 143.5
[M+H-H2O]+ 161.09664 132.4
[M+HCOO]- 223.09758 158.6
[M+CH3COO]- 237.11323 181.9
[M+Na-2H]- 199.07405 140.4
[M]+ 178.09883 138.0
[M]- 178.09993 138.0
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