CID 45050927

Ethyl 2-cyano-3-(4-(4-fluorophenyl)-2-thienyl)-2-propenoate

Structural Information

Molecular Formula
C16H12FNO2S
SMILES
CCOC(=O)/C(=C/C1=CC(=CS1)C2=CC=C(C=C2)F)/C#N
InChI
InChI=1S/C16H12FNO2S/c1-2-20-16(19)12(9-18)7-15-8-13(10-21-15)11-3-5-14(17)6-4-11/h3-8,10H,2H2,1H3/b12-7+
InChIKey
SIXXULPXEDFZDQ-KPKJPENVSA-N
Compound name
ethyl (E)-2-cyano-3-[4-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05728 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06456 175.9
[M+Na]+ 324.04650 186.4
[M-H]- 300.05000 181.0
[M+NH4]+ 319.09110 191.6
[M+K]+ 340.02044 180.4
[M+H-H2O]+ 284.05454 161.8
[M+HCOO]- 346.05548 189.7
[M+CH3COO]- 360.07113 210.6
[M+Na-2H]- 322.03195 173.0
[M]+ 301.05673 173.2
[M]- 301.05783 173.2
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

No patent data available for this compound.