CID 11804737

4,4-difluorobut-2-ynoic acid

Structural Information

Molecular Formula
C4H2F2O2
SMILES
C(#CC(=O)O)C(F)F
InChI
InChI=1S/C4H2F2O2/c5-3(6)1-2-4(7)8/h3H,(H,7,8)
InChIKey
LDPYBCPZBJVBAB-UHFFFAOYSA-N
Compound name
4,4-difluorobut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

120.00229 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.00957 115.8
[M+Na]+ 142.99151 125.6
[M-H]- 118.99501 112.2
[M+NH4]+ 138.03611 135.1
[M+K]+ 158.96545 124.4
[M+H-H2O]+ 102.99955 104.4
[M+HCOO]- 165.00049 130.4
[M+CH3COO]- 179.01614 175.4
[M+Na-2H]- 140.97696 119.6
[M]+ 120.00174 107.2
[M]- 120.00284 107.2
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

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