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

50
Patents

189.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 142.6
[M+Na]+ 212.06820 151.9
[M-H]- 188.07170 144.7
[M+NH4]+ 207.11280 159.7
[M+K]+ 228.04214 148.4
[M+H-H2O]+ 172.07624 130.5
[M+HCOO]- 234.07718 161.3
[M+CH3COO]- 248.09283 193.3
[M+Na-2H]- 210.05365 146.9
[M]+ 189.07843 138.1
[M]- 189.07953 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