CID 34882

4-(2,5-dimethylphenyl)-2-methylbutanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=CC(=C(C=C1)C)CCC(C)C(=O)O
InChI
InChI=1S/C13H18O2/c1-9-4-5-10(2)12(8-9)7-6-11(3)13(14)15/h4-5,8,11H,6-7H2,1-3H3,(H,14,15)
InChIKey
IQQRCAWQIUUADX-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylphenyl)-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

206.13068 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 147.8
[M+Na]+ 229.11990 159.6
[M+NH4]+ 224.16450 155.4
[M+K]+ 245.09384 153.9
[M-H]- 205.12340 149.0
[M+Na-2H]- 227.10535 152.8
[M]+ 206.13013 149.7
[M]- 206.13123 149.7
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