CID 20724

3-phenylbutanoic acid

Structural Information

Molecular Formula
C10H12O2
SMILES
CC(CC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey
ZZEWMYILWXCRHZ-UHFFFAOYSA-N
Compound name
3-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

2504
Patents

164.08372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 134.9
[M+Na]+ 187.07294 141.2
[M-H]- 163.07644 137.0
[M+NH4]+ 182.11754 154.6
[M+K]+ 203.04688 139.5
[M+H-H2O]+ 147.08098 129.4
[M+HCOO]- 209.08192 156.3
[M+CH3COO]- 223.09757 176.5
[M+Na-2H]- 185.05839 139.6
[M]+ 164.08317 134.2
[M]- 164.08427 134.2
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