CID 367508

Ethyl alpha-cyano-3-nitrocinnamate

Structural Information

Molecular Formula
C12H10N2O4
SMILES
CCOC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h3-7H,2H2,1H3
InChIKey
BUEJQBJZGAURKT-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

246.06406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07134 160.6
[M+Na]+ 269.05328 168.4
[M-H]- 245.05678 163.4
[M+NH4]+ 264.09788 175.0
[M+K]+ 285.02722 162.2
[M+H-H2O]+ 229.06132 151.6
[M+HCOO]- 291.06226 180.3
[M+CH3COO]- 305.07791 198.0
[M+Na-2H]- 267.03873 163.9
[M]+ 246.06351 155.4
[M]- 246.06461 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe