CID 323376

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

Structural Information

Molecular Formula
C10H10BrN3
SMILES
C1=CC=C(C=C1)CN2C=C(N=N2)CBr
InChI
InChI=1S/C10H10BrN3/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKey
MAHBEDRCUGQEHK-UHFFFAOYSA-N
Compound name
1-benzyl-4-(bromomethyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

251.00581 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.01309 145.2
[M+Na]+ 273.99503 157.6
[M-H]- 249.99853 150.8
[M+NH4]+ 269.03963 164.0
[M+K]+ 289.96897 146.4
[M+H-H2O]+ 234.00307 143.4
[M+HCOO]- 296.00401 165.6
[M+CH3COO]- 310.01966 159.9
[M+Na-2H]- 271.98048 153.2
[M]+ 251.00526 164.4
[M]- 251.00636 164.4
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