CID 708483

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

Structural Information

Molecular Formula
C9H8BrN3
SMILES
C1=CC=C(C=C1)N2N=CC(=N2)CBr
InChI
InChI=1S/C9H8BrN3/c10-6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H,6H2
InChIKey
UTQJRGAXADNRCO-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-2-phenyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

236.99016 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.997436 140.6
[M+Na]+ 259.979378 153.5
[M-H]- 235.982884 146.5
[M+NH4]+ 255.023983 160.0
[M+K]+ 275.953318 142.5
[M+H-H2O]+ 219.987420 139.0
[M+HCOO]- 281.988361 161.4
[M+CH3COO]- 296.004011 155.8
[M+Na-2H]- 257.964826 149.2
[M]+ 236.98961142 159.5
[M]- 236.99070858 159.5
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