CID 5796722

170118-79-3

Structural Information

Molecular Formula
C6H7ClF2O2
SMILES
CCO/C=C/C(=O)C(F)(F)Cl
InChI
InChI=1S/C6H7ClF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKey
TWVHVIKKHIBYQU-ONEGZZNKSA-N
Compound name
(E)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

184.01027 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.01755 131.2
[M+Na]+ 206.99949 140.1
[M-H]- 183.00299 129.1
[M+NH4]+ 202.04409 152.0
[M+K]+ 222.97343 137.4
[M+H-H2O]+ 167.00753 126.4
[M+HCOO]- 229.00847 146.8
[M+CH3COO]- 243.02412 179.1
[M+Na-2H]- 204.98494 136.4
[M]+ 184.00972 132.2
[M]- 184.01082 132.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe