CID 4206732

3-(2,4,5-trimethylphenyl)butanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=CC(=C(C=C1C)C(C)CC(=O)O)C
InChI
InChI=1S/C13H18O2/c1-8-5-10(3)12(6-9(8)2)11(4)7-13(14)15/h5-6,11H,7H2,1-4H3,(H,14,15)
InChIKey
BPFRLJBHYOBGRO-UHFFFAOYSA-N
Compound name
3-(2,4,5-trimethylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

206.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 145.8
[M+Na]+ 229.119898 153.7
[M-H]- 205.123404 148.6
[M+NH4]+ 224.164503 164.8
[M+K]+ 245.093838 151.4
[M+H-H2O]+ 189.127940 140.6
[M+HCOO]- 251.128881 166.2
[M+CH3COO]- 265.144531 189.2
[M+Na-2H]- 227.105346 147.0
[M]+ 206.13013142 147.4
[M]- 206.13122858 147.4
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