CID 8271952

2-cyano-3-(2,4-difluorophenyl)acrylic acid

Structural Information

Molecular Formula
C10H5F2NO2
SMILES
C1=CC(=C(C=C1F)F)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C10H5F2NO2/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3+
InChIKey
UQLFCBBYHQBVQY-XVNBXDOJSA-N
Compound name
(E)-2-cyano-3-(2,4-difluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

49
Patents

209.02884 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03612 140.9
[M+Na]+ 232.01806 151.2
[M-H]- 208.02156 140.8
[M+NH4]+ 227.06266 157.1
[M+K]+ 247.99200 147.3
[M+H-H2O]+ 192.02610 127.4
[M+HCOO]- 254.02704 157.2
[M+CH3COO]- 268.04269 196.0
[M+Na-2H]- 230.00351 142.8
[M]+ 209.02829 132.9
[M]- 209.02939 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