CID 137949429

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

199.0124 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01968 133.2
[M+Na]+ 222.00162 145.3
[M-H]- 198.00512 129.5
[M+NH4]+ 217.04622 151.5
[M+K]+ 237.97556 141.6
[M+H-H2O]+ 182.00966 124.1
[M+HCOO]- 244.01060 146.3
[M+CH3COO]- 258.02625 181.7
[M+Na-2H]- 219.98707 138.0
[M]+ 199.01185 132.2
[M]- 199.01295 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

patents stripe