CID 6013301

Ethyl 2-cyano-3-[(4-iodophenyl)amino]prop-2-enoate

Structural Information

Molecular Formula
C12H11IN2O2
SMILES
CCOC(=O)/C(=C/NC1=CC=C(C=C1)I)/C#N
InChI
InChI=1S/C12H11IN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+
InChIKey
RDUQQNNXNJINGT-CMDGGOBGSA-N
Compound name
ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

341.98654 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.993816 169.1
[M+Na]+ 364.975758 170.6
[M-H]- 340.979264 165.5
[M+NH4]+ 360.020363 180.1
[M+K]+ 380.949698 172.6
[M+H-H2O]+ 324.983800 152.8
[M+HCOO]- 386.984741 183.7
[M+CH3COO]- 401.000391 210.9
[M+Na-2H]- 362.961206 160.3
[M]+ 341.98599142 162.2
[M]- 341.98708858 162.2
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

patents stripe