CID 89447516

1877310-48-9

Structural Information

Molecular Formula
C10H8BrN3O2
SMILES
COC(=O)C1=CN(N=N1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C10H8BrN3O2/c1-16-10(15)9-6-14(13-12-9)8-4-2-7(11)3-5-8/h2-6H,1H3
InChIKey
SAIZHBRWRGVTDD-UHFFFAOYSA-N
Compound name
methyl 1-(4-bromophenyl)triazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

280.97998 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.987256 149.7
[M+Na]+ 303.969198 162.6
[M-H]- 279.972704 155.9
[M+NH4]+ 299.013803 167.3
[M+K]+ 319.943138 152.2
[M+H-H2O]+ 263.977240 147.9
[M+HCOO]- 325.978181 169.7
[M+CH3COO]- 339.993831 193.5
[M+Na-2H]- 301.954646 155.9
[M]+ 280.97943142 170.5
[M]- 280.98052858 170.5
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