CID 2774298

2-cyano-5-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

177.04259 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 136.1
[M+Na]+ 200.03181 146.8
[M-H]- 176.03531 138.8
[M+NH4]+ 195.07641 153.8
[M+K]+ 216.00575 144.5
[M+H-H2O]+ 160.03985 124.4
[M+HCOO]- 222.04079 155.6
[M+CH3COO]- 236.05644 190.8
[M+Na-2H]- 198.01726 140.8
[M]+ 177.04204 132.6
[M]- 177.04314 132.6
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