CID 2546258

4-(cyanomethoxy)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.04259 Da
Monoisotopic Mass

1.7
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

No patent data available for this compound.