CID 165981594

3-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C5H5ClF3N3
SMILES
CN1C(=NC(=N1)CCl)C(F)(F)F
InChI
InChI=1S/C5H5ClF3N3/c1-12-4(5(7,8)9)10-3(2-6)11-12/h2H2,1H3
InChIKey
GAMVWGYTPZBJSI-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0124 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.019676 133.2
[M+Na]+ 222.001618 145.3
[M-H]- 198.005124 129.5
[M+NH4]+ 217.046223 151.5
[M+K]+ 237.975558 141.6
[M+H-H2O]+ 182.009660 124.1
[M+HCOO]- 244.010601 146.3
[M+CH3COO]- 258.026251 181.7
[M+Na-2H]- 219.987066 138.0
[M]+ 199.01185142 132.2
[M]- 199.01294858 132.2
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.