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

3
Patents

206.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 145.8
[M+Na]+ 229.11990 153.7
[M-H]- 205.12340 148.6
[M+NH4]+ 224.16450 164.8
[M+K]+ 245.09384 151.4
[M+H-H2O]+ 189.12794 140.6
[M+HCOO]- 251.12888 166.2
[M+CH3COO]- 265.14453 189.2
[M+Na-2H]- 227.10535 147.0
[M]+ 206.13013 147.4
[M]- 206.13123 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