CID 736097

(4-cyanophenoxy)acetic acid

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1=CC(=CC=C1C#N)OCC(=O)O
InChI
InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKey
BJGOCBAHPWALBX-UHFFFAOYSA-N
Compound name
2-(4-cyanophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

258
Patents

177.04259 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 136.9
[M+Na]+ 200.03181 148.1
[M+NH4]+ 195.07641 140.8
[M+K]+ 216.00575 140.0
[M-H]- 176.03531 130.4
[M+Na-2H]- 198.01726 140.2
[M]+ 177.04204 135.6
[M]- 177.04314 135.6
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