CID 45854966

Ethyl 3-[(5-chloro-2-fluorophenyl)amino]-2-cyanoprop-2-enoate

Structural Information

Molecular Formula
C12H10ClFN2O2
SMILES
CCOC(=O)/C(=C/NC1=C(C=CC(=C1)Cl)F)/C#N
InChI
InChI=1S/C12H10ClFN2O2/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
CBCSJQUTUDNNLJ-BQYQJAHWSA-N
Compound name
ethyl (E)-3-(5-chloro-2-fluoroanilino)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.04147 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.04875 157.6
[M+Na]+ 291.03069 167.6
[M-H]- 267.03419 159.5
[M+NH4]+ 286.07529 173.0
[M+K]+ 307.00463 162.6
[M+H-H2O]+ 251.03873 144.9
[M+HCOO]- 313.03967 172.5
[M+CH3COO]- 327.05532 208.4
[M+Na-2H]- 289.01614 159.3
[M]+ 268.04092 154.2
[M]- 268.04202 154.2
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.