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

9
Patents

178.08054 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08782 130.7
[M+Na]+ 201.06976 139.2
[M-H]- 177.07326 127.8
[M+NH4]+ 196.11436 148.7
[M+K]+ 217.04370 138.4
[M+H-H2O]+ 161.07780 118.4
[M+HCOO]- 223.07874 145.4
[M+CH3COO]- 237.09439 189.5
[M+Na-2H]- 199.05521 133.3
[M]+ 178.07999 125.9
[M]- 178.08109 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