CID 3781309

2-(4-cyanophenoxy)propanoic acid

Structural Information

Molecular Formula
C10H9NO3
SMILES
CC(C(=O)O)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C10H9NO3/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)
InChIKey
KXNITAHHTSHYPY-UHFFFAOYSA-N
Compound name
2-(4-cyanophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

191.05824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 141.9
[M+Na]+ 214.047458 151.2
[M-H]- 190.050964 144.2
[M+NH4]+ 209.092063 158.8
[M+K]+ 230.021398 149.0
[M+H-H2O]+ 174.055500 129.8
[M+HCOO]- 236.056441 160.2
[M+CH3COO]- 250.072091 193.3
[M+Na-2H]- 212.032906 145.5
[M]+ 191.05769142 137.8
[M]- 191.05878858 137.8
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