CID 2800568

Ethyl 2-cyano-3-[(2,5-difluorophenyl)amino]prop-2-enoate

Structural Information

Molecular Formula
C12H10F2N2O2
SMILES
CCOC(=O)/C(=C/NC1=C(C=CC(=C1)F)F)/C#N
InChI
InChI=1S/C12H10F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-5-9(13)3-4-10(11)14/h3-5,7,16H,2H2,1H3/b8-7+
InChIKey
WEYNZBYZZUOMCZ-BQYQJAHWSA-N
Compound name
ethyl (E)-2-cyano-3-(2,5-difluoroanilino)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.07103 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.078306 153.1
[M+Na]+ 275.060248 162.0
[M-H]- 251.063754 153.7
[M+NH4]+ 270.104853 168.0
[M+K]+ 291.034188 158.7
[M+H-H2O]+ 235.068290 138.5
[M+HCOO]- 297.069231 170.9
[M+CH3COO]- 311.084881 207.6
[M+Na-2H]- 273.045696 154.6
[M]+ 252.07048142 146.6
[M]- 252.07157858 146.6
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

No patent data available for this compound.