CID 13776861

4-(chloromethyl)-1-(4-chlorophenyl)-1h-1,2,3-triazole

Structural Information

Molecular Formula
C9H7Cl2N3
SMILES
C1=CC(=CC=C1N2C=C(N=N2)CCl)Cl
InChI
InChI=1S/C9H7Cl2N3/c10-5-8-6-14(13-12-8)9-3-1-7(11)2-4-9/h1-4,6H,5H2
InChIKey
PJUZQOULZWELPK-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1-(4-chlorophenyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

227.00171 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.008986 144.4
[M+Na]+ 249.990928 155.7
[M-H]- 225.994434 146.4
[M+NH4]+ 245.035533 161.4
[M+K]+ 265.964868 149.9
[M+H-H2O]+ 209.998970 135.9
[M+HCOO]- 271.999911 156.9
[M+CH3COO]- 286.015561 156.9
[M+Na-2H]- 247.976376 149.3
[M]+ 227.00116142 147.2
[M]- 227.00225858 147.2
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