CID 9834277

3-(4-isobutylphenyl)propanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)CC1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKey
DYNVRFFVBZVRND-UHFFFAOYSA-N
Compound name
3-[4-(2-methylpropyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

574
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 148.0
[M+Na]+ 229.11990 154.0
[M-H]- 205.12340 150.0
[M+NH4]+ 224.16450 166.4
[M+K]+ 245.09384 151.6
[M+H-H2O]+ 189.12794 142.2
[M+HCOO]- 251.12888 168.5
[M+CH3COO]- 265.14453 186.8
[M+Na-2H]- 227.10535 150.4
[M]+ 206.13013 148.8
[M]- 206.13123 148.8
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