CID 86796

Einecs 242-633-7

Structural Information

Molecular Formula
C12H10FNO2
SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)F)C#N
InChI
InChI=1S/C12H10FNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3
InChIKey
OSTPLWBGNXWIBG-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-(4-fluorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

219.06955 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07683 147.6
[M+Na]+ 242.05877 157.0
[M-H]- 218.06227 149.5
[M+NH4]+ 237.10337 164.1
[M+K]+ 258.03271 153.6
[M+H-H2O]+ 202.06681 134.3
[M+HCOO]- 264.06775 165.7
[M+CH3COO]- 278.08340 199.6
[M+Na-2H]- 240.04422 150.2
[M]+ 219.06900 142.7
[M]- 219.07010 142.7
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