CID 165999710

2-(2,2-difluoroethyl)pent-4-ynoic acid

Structural Information

Molecular Formula
C7H8F2O2
SMILES
C#CCC(CC(F)F)C(=O)O
InChI
InChI=1S/C7H8F2O2/c1-2-3-5(7(10)11)4-6(8)9/h1,5-6H,3-4H2,(H,10,11)
InChIKey
CMCJXPNLNTVIER-UHFFFAOYSA-N
Compound name
2-(2,2-difluoroethyl)pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.04924 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.056516 128.4
[M+Na]+ 185.038458 136.7
[M-H]- 161.041964 124.3
[M+NH4]+ 180.083063 145.9
[M+K]+ 201.012398 135.2
[M+H-H2O]+ 145.046500 116.5
[M+HCOO]- 207.047441 141.2
[M+CH3COO]- 221.063091 185.5
[M+Na-2H]- 183.023906 129.5
[M]+ 162.04869142 120.4
[M]- 162.04978858 120.4
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.