CID 132353818

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

Structural Information

Molecular Formula
C5H6ClF2N3
SMILES
CN1C(=C(N=N1)CCl)C(F)F
InChI
InChI=1S/C5H6ClF2N3/c1-11-4(5(7)8)3(2-6)9-10-11/h5H,2H2,1H3
InChIKey
MVSQRFWKAHQWQS-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-5-(difluoromethyl)-1-methyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

181.02184 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02912 129.6
[M+Na]+ 204.01106 141.0
[M-H]- 180.01456 127.0
[M+NH4]+ 199.05566 148.5
[M+K]+ 219.98500 137.8
[M+H-H2O]+ 164.01910 121.0
[M+HCOO]- 226.02004 144.4
[M+CH3COO]- 240.03569 180.1
[M+Na-2H]- 201.99651 133.2
[M]+ 181.02129 129.8
[M]- 181.02239 129.8
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

patents stripe