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

6
Patents

206.13068 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 147.0
[M+Na]+ 229.119898 153.9
[M-H]- 205.123404 149.4
[M+NH4]+ 224.164503 165.7
[M+K]+ 245.093838 151.6
[M+H-H2O]+ 189.127940 141.5
[M+HCOO]- 251.128881 167.4
[M+CH3COO]- 265.144531 188.0
[M+Na-2H]- 227.105346 148.8
[M]+ 206.13013142 148.2
[M]- 206.13122858 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