CID 59656631

3-cyano-2-fluoro-4-methoxybenzoic acid

Structural Information

Molecular Formula
C9H6FNO3
SMILES
COC1=C(C(=C(C=C1)C(=O)O)F)C#N
InChI
InChI=1S/C9H6FNO3/c1-14-7-3-2-5(9(12)13)8(10)6(7)4-11/h2-3H,1H3,(H,12,13)
InChIKey
XYCJVYVIYGWZFO-UHFFFAOYSA-N
Compound name
3-cyano-2-fluoro-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

195.03317 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04045 136.2
[M+Na]+ 218.02239 147.6
[M-H]- 194.02589 137.9
[M+NH4]+ 213.06699 153.5
[M+K]+ 233.99633 145.2
[M+H-H2O]+ 178.03043 123.8
[M+HCOO]- 240.03137 154.8
[M+CH3COO]- 254.04702 194.4
[M+Na-2H]- 216.00784 139.9
[M]+ 195.03262 132.0
[M]- 195.03372 132.0
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