CID 45908112

1181459-03-9

Structural Information

Molecular Formula
C13H12F2N2O3
SMILES
CCOC(=O)/C(=C/NC1=CC=C(C=C1)OC(F)F)/C#N
InChI
InChI=1S/C13H12F2N2O3/c1-2-19-12(18)9(7-16)8-17-10-3-5-11(6-4-10)20-13(14)15/h3-6,8,13,17H,2H2,1H3/b9-8+
InChIKey
LMOXYQZLDSIJAC-CMDGGOBGSA-N
Compound name
ethyl (E)-2-cyano-3-[4-(difluoromethoxy)anilino]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0816 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08888 160.7
[M+Na]+ 305.07082 168.1
[M-H]- 281.07432 160.8
[M+NH4]+ 300.11542 174.1
[M+K]+ 321.04476 165.5
[M+H-H2O]+ 265.07886 145.5
[M+HCOO]- 327.07980 177.5
[M+CH3COO]- 341.09545 211.8
[M+Na-2H]- 303.05627 161.3
[M]+ 282.08105 154.8
[M]- 282.08215 154.8
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.