CID 15071

4-(2,5-dimethylphenyl)butanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=CC(=C(C=C1)C)CCCC(=O)O
InChI
InChI=1S/C12H16O2/c1-9-6-7-10(2)11(8-9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKey
XNTQOUBHYSKYOI-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

192.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.4
[M+Na]+ 215.10426 150.0
[M-H]- 191.10776 144.9
[M+NH4]+ 210.14886 161.7
[M+K]+ 231.07820 147.4
[M+H-H2O]+ 175.11230 136.9
[M+HCOO]- 237.11324 164.2
[M+CH3COO]- 251.12889 184.0
[M+Na-2H]- 213.08971 146.0
[M]+ 192.11449 143.9
[M]- 192.11559 143.9
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