CID 138040911

Ethyl (3e)-2,2-difluoro-4-(1h-pyrazol-1-yl)but-3-enoate

Structural Information

Molecular Formula
C9H10F2N2O2
SMILES
CCOC(=O)C(/C=C/N1C=CC=N1)(F)F
InChI
InChI=1S/C9H10F2N2O2/c1-2-15-8(14)9(10,11)4-7-13-6-3-5-12-13/h3-7H,2H2,1H3/b7-4+
InChIKey
NKOZPXDSLRIUOM-QPJJXVBHSA-N
Compound name
ethyl (E)-2,2-difluoro-4-pyrazol-1-ylbut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.07103 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07831 144.4
[M+Na]+ 239.06025 152.5
[M-H]- 215.06375 142.6
[M+NH4]+ 234.10485 161.9
[M+K]+ 255.03419 150.6
[M+H-H2O]+ 199.06829 135.7
[M+HCOO]- 261.06923 163.2
[M+CH3COO]- 275.08488 184.2
[M+Na-2H]- 237.04570 148.6
[M]+ 216.07048 143.8
[M]- 216.07158 143.8
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.