CID 31615

Flucrylate

Structural Information

Molecular Formula
C7H6F3NO2
SMILES
CC(C(F)(F)F)OC(=O)C(=C)C#N
InChI
InChI=1S/C7H6F3NO2/c1-4(3-11)6(12)13-5(2)7(8,9)10/h5H,1H2,2H3
InChIKey
MEKBIVQWPIRQNE-UHFFFAOYSA-N
Compound name
1,1,1-trifluoropropan-2-yl 2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

36
Patents

193.03506 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04234 133.5
[M+Na]+ 216.02428 142.2
[M-H]- 192.02778 130.8
[M+NH4]+ 211.06888 150.8
[M+K]+ 231.99822 142.1
[M+H-H2O]+ 176.03232 120.4
[M+HCOO]- 238.03326 147.6
[M+CH3COO]- 252.04891 195.3
[M+Na-2H]- 214.00973 135.7
[M]+ 193.03451 125.6
[M]- 193.03561 125.6
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.