CID 87197700

1,1-diethoxy-4,4-difluorobut-2-yne

Structural Information

Molecular Formula
C8H12F2O2
SMILES
CCOC(C#CC(F)F)OCC
InChI
InChI=1S/C8H12F2O2/c1-3-11-8(12-4-2)6-5-7(9)10/h7-8H,3-4H2,1-2H3
InChIKey
WQXFQPGUWVDSLW-UHFFFAOYSA-N
Compound name
1,1-diethoxy-4,4-difluorobut-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

178.08054 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.087816 130.7
[M+Na]+ 201.069758 139.2
[M-H]- 177.073264 127.8
[M+NH4]+ 196.114363 148.7
[M+K]+ 217.043698 138.4
[M+H-H2O]+ 161.077800 118.4
[M+HCOO]- 223.078741 145.4
[M+CH3COO]- 237.094391 189.5
[M+Na-2H]- 199.055206 133.3
[M]+ 178.07999142 125.9
[M]- 178.08108858 125.9
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