CID 19846254

2-(cyanomethoxy)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

177.04259 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 136.8
[M+Na]+ 200.03181 146.6
[M-H]- 176.03531 139.1
[M+NH4]+ 195.07641 154.2
[M+K]+ 216.00575 144.2
[M+H-H2O]+ 160.03985 124.7
[M+HCOO]- 222.04079 156.2
[M+CH3COO]- 236.05644 189.8
[M+Na-2H]- 198.01726 142.1
[M]+ 177.04204 132.9
[M]- 177.04314 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