CID 23462227

1803586-11-9

Structural Information

Molecular Formula
C6H10ClN3
SMILES
CC(C)C1=NNC(=N1)CCl
InChI
InChI=1S/C6H10ClN3/c1-4(2)6-8-5(3-7)9-10-6/h4H,3H2,1-2H3,(H,8,9,10)
InChIKey
BPHZPMQSKBGUSD-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

159.05632 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.063596 132.0
[M+Na]+ 182.045538 141.6
[M-H]- 158.049044 130.3
[M+NH4]+ 177.090143 150.9
[M+K]+ 198.019478 138.1
[M+H-H2O]+ 142.053580 125.1
[M+HCOO]- 204.054521 147.0
[M+CH3COO]- 218.070171 173.9
[M+Na-2H]- 180.030986 136.3
[M]+ 159.05577142 132.5
[M]- 159.05686858 132.5
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