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 147.0
[M+Na]+ 229.11990 153.9
[M-H]- 205.12340 149.4
[M+NH4]+ 224.16450 165.7
[M+K]+ 245.09384 151.6
[M+H-H2O]+ 189.12794 141.5
[M+HCOO]- 251.12888 167.4
[M+CH3COO]- 265.14453 188.0
[M+Na-2H]- 227.10535 148.8
[M]+ 206.13013 148.2
[M]- 206.13123 148.2
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