CID 21990972

3-cyano-4-methoxybenzoic acid

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC1=C(C=C(C=C1)C(=O)O)C#N
InChI
InChI=1S/C9H7NO3/c1-13-8-3-2-6(9(11)12)4-7(8)5-10/h2-4H,1H3,(H,11,12)
InChIKey
OTZHDJMZVQTSBJ-UHFFFAOYSA-N
Compound name
3-cyano-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
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 135.6
[M+Na]+ 200.03181 147.1
[M+NH4]+ 195.07641 139.5
[M+K]+ 216.00575 139.3
[M-H]- 176.03531 129.1
[M+Na-2H]- 198.01726 138.8
[M]+ 177.04204 134.4
[M]- 177.04314 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe