CID 50896831

1260659-23-1

Structural Information

Molecular Formula
C7H6F3N3
SMILES
C1=CN(N=C1CC#N)CC(F)(F)F
InChI
InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-2-6(12-13)1-3-11/h2,4H,1,5H2
InChIKey
MTQIZXLFJHNUHB-UHFFFAOYSA-N
Compound name
2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.05138 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.05866 129.7
[M+Na]+ 212.04060 140.2
[M-H]- 188.04410 126.5
[M+NH4]+ 207.08520 146.3
[M+K]+ 228.01454 137.9
[M+H-H2O]+ 172.04864 113.6
[M+HCOO]- 234.04958 145.0
[M+CH3COO]- 248.06523 193.4
[M+Na-2H]- 210.02605 134.7
[M]+ 189.05083 121.8
[M]- 189.05193 121.8
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.