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

3
Patents

177.04259 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 136.8
[M+Na]+ 200.031808 146.6
[M-H]- 176.035314 139.1
[M+NH4]+ 195.076413 154.2
[M+K]+ 216.005748 144.2
[M+H-H2O]+ 160.039850 124.7
[M+HCOO]- 222.040791 156.2
[M+CH3COO]- 236.056441 189.8
[M+Na-2H]- 198.017256 142.1
[M]+ 177.04204142 132.9
[M]- 177.04313858 132.9
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