CID 2305912

15297-64-0

Structural Information

Molecular Formula
C13H12FNO2
SMILES
CCOC(=O)/C(=C(\C)/C1=CC=C(C=C1)F)/C#N
InChI
InChI=1S/C13H12FNO2/c1-3-17-13(16)12(8-15)9(2)10-4-6-11(14)7-5-10/h4-7H,3H2,1-2H3/b12-9+
InChIKey
YEFJIISUCYHBLT-FMIVXFBMSA-N
Compound name
ethyl (E)-2-cyano-3-(4-fluorophenyl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.0852 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09248 152.6
[M+Na]+ 256.07442 161.3
[M-H]- 232.07792 154.4
[M+NH4]+ 251.11902 168.5
[M+K]+ 272.04836 158.1
[M+H-H2O]+ 216.08246 139.2
[M+HCOO]- 278.08340 169.5
[M+CH3COO]- 292.09905 203.1
[M+Na-2H]- 254.05987 153.6
[M]+ 233.08465 147.4
[M]- 233.08575 147.4
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.