CID 118004021

4-ethynyl-1-methyl-5-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C7H5F3N2
SMILES
CN1C(=C(C=N1)C#C)C(F)(F)F
InChI
InChI=1S/C7H5F3N2/c1-3-5-4-11-12(2)6(5)7(8,9)10/h1,4H,2H3
InChIKey
SXWWAZNKQJBKIP-UHFFFAOYSA-N
Compound name
4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

174.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.047756 126.1
[M+Na]+ 197.029698 137.9
[M-H]- 173.033204 122.2
[M+NH4]+ 192.074303 143.2
[M+K]+ 213.003638 134.9
[M+H-H2O]+ 157.037740 111.1
[M+HCOO]- 219.038681 139.2
[M+CH3COO]- 233.054331 187.8
[M+Na-2H]- 195.015146 129.8
[M]+ 174.03993142 117.5
[M]- 174.04102858 117.5
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

patents stripe