CID 90267808

(e)-methyl 4,4-difluorobut-2-enoate

Structural Information

Molecular Formula
C5H6F2O2
SMILES
COC(=O)/C=C/C(F)F
InChI
InChI=1S/C5H6F2O2/c1-9-5(8)3-2-4(6)7/h2-4H,1H3/b3-2+
InChIKey
LVJVJKUDUWCYRO-NSCUHMNNSA-N
Compound name
methyl (E)-4,4-difluorobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

136.03358 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.040856 122.6
[M+Na]+ 159.022798 130.6
[M-H]- 135.026304 120.6
[M+NH4]+ 154.067403 144.4
[M+K]+ 174.996738 130.5
[M+H-H2O]+ 119.030840 116.6
[M+HCOO]- 181.031781 143.6
[M+CH3COO]- 195.047431 172.1
[M+Na-2H]- 157.008246 126.7
[M]+ 136.03303142 121.1
[M]- 136.03412858 121.1
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