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]+ 217.078306 144.4
[M+Na]+ 239.060248 152.5
[M-H]- 215.063754 142.6
[M+NH4]+ 234.104853 161.9
[M+K]+ 255.034188 150.6
[M+H-H2O]+ 199.068290 135.7
[M+HCOO]- 261.069231 163.2
[M+CH3COO]- 275.084881 184.2
[M+Na-2H]- 237.045696 148.6
[M]+ 216.07048142 143.8
[M]- 216.07157858 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.