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

10
Patents

341.98654 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.99382 169.1
[M+Na]+ 364.97576 170.6
[M-H]- 340.97926 165.5
[M+NH4]+ 360.02036 180.1
[M+K]+ 380.94970 172.6
[M+H-H2O]+ 324.98380 152.8
[M+HCOO]- 386.98474 183.7
[M+CH3COO]- 401.00039 210.9
[M+Na-2H]- 362.96121 160.3
[M]+ 341.98599 162.2
[M]- 341.98709 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