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]+ 281.98726 149.7
[M+Na]+ 303.96920 162.6
[M-H]- 279.97270 155.9
[M+NH4]+ 299.01380 167.3
[M+K]+ 319.94314 152.2
[M+H-H2O]+ 263.97724 147.9
[M+HCOO]- 325.97818 169.7
[M+CH3COO]- 339.99383 193.5
[M+Na-2H]- 301.95465 155.9
[M]+ 280.97943 170.5
[M]- 280.98053 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

No literature data available for this compound.

Patent stripe

patents stripe