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

11
Patents

227.00171 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00899 144.4
[M+Na]+ 249.99093 155.7
[M-H]- 225.99443 146.4
[M+NH4]+ 245.03553 161.4
[M+K]+ 265.96487 149.9
[M+H-H2O]+ 209.99897 135.9
[M+HCOO]- 271.99991 156.9
[M+CH3COO]- 286.01556 156.9
[M+Na-2H]- 247.97638 149.3
[M]+ 227.00116 147.2
[M]- 227.00226 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