CID 83410519

2-cyano-6-fluoro-3-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

195.03317 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.040446 136.2
[M+Na]+ 218.022388 147.6
[M-H]- 194.025894 137.9
[M+NH4]+ 213.066993 153.5
[M+K]+ 233.996328 145.2
[M+H-H2O]+ 178.030430 123.8
[M+HCOO]- 240.031371 154.8
[M+CH3COO]- 254.047021 194.4
[M+Na-2H]- 216.007836 139.9
[M]+ 195.03262142 132.0
[M]- 195.03371858 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