CID 12905755

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

Structural Information

Molecular Formula
C10H10ClN3
SMILES
C1=CC=C(C=C1)CN2C=C(N=N2)CCl
InChI
InChI=1S/C10H10ClN3/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKey
VDEJEUQPCJMKBP-UHFFFAOYSA-N
Compound name
1-benzyl-4-(chloromethyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

207.05632 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06360 142.6
[M+Na]+ 230.04554 152.5
[M-H]- 206.04904 145.0
[M+NH4]+ 225.09014 159.9
[M+K]+ 246.01948 147.6
[M+H-H2O]+ 190.05358 133.6
[M+HCOO]- 252.05452 160.2
[M+CH3COO]- 266.07017 155.3
[M+Na-2H]- 228.03099 148.7
[M]+ 207.05577 144.6
[M]- 207.05687 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe