CID 12221114

4-(4-cyanophenyl)butanoic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
C1=CC(=CC=C1CCCC(=O)O)C#N
InChI
InChI=1S/C11H11NO2/c12-8-10-6-4-9(5-7-10)2-1-3-11(13)14/h4-7H,1-3H2,(H,13,14)
InChIKey
WNDUDOVOFJAZMX-UHFFFAOYSA-N
Compound name
4-(4-cyanophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

189.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 142.6
[M+Na]+ 212.068198 151.9
[M-H]- 188.071704 144.7
[M+NH4]+ 207.112803 159.7
[M+K]+ 228.042138 148.4
[M+H-H2O]+ 172.076240 130.5
[M+HCOO]- 234.077181 161.3
[M+CH3COO]- 248.092831 193.3
[M+Na-2H]- 210.053646 146.9
[M]+ 189.07843142 138.1
[M]- 189.07952858 138.1
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