CID 4167775

Methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate

Structural Information

Molecular Formula
C11H8FNO2
SMILES
COC(=O)C(=CC1=CC(=CC=C1)F)C#N
InChI
InChI=1S/C11H8FNO2/c1-15-11(14)9(7-13)5-8-3-2-4-10(12)6-8/h2-6H,1H3
InChIKey
XNBTUEPNFFWRHE-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

205.05391 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.061186 143.6
[M+Na]+ 228.043128 153.3
[M-H]- 204.046634 145.6
[M+NH4]+ 223.087733 160.6
[M+K]+ 244.017068 150.1
[M+H-H2O]+ 188.051170 130.4
[M+HCOO]- 250.052111 161.9
[M+CH3COO]- 264.067761 196.9
[M+Na-2H]- 226.028576 146.7
[M]+ 205.05336142 138.3
[M]- 205.05445858 138.3
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