CID 74890447

1354758-03-4

Structural Information

Molecular Formula
C8H6BrN3O2
SMILES
COC(=O)C1=CC2=NNN=C2C(=C1)Br
InChI
InChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-5(9)7-6(3-4)10-12-11-7/h2-3H,1H3,(H,10,11,12)
InChIKey
OZWKQWWQLBRWJU-UHFFFAOYSA-N
Compound name
methyl 7-bromo-2H-benzotriazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

254.96434 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.97162 142.6
[M+Na]+ 277.95356 157.0
[M-H]- 253.95706 145.9
[M+NH4]+ 272.99816 162.0
[M+K]+ 293.92750 145.9
[M+H-H2O]+ 237.96160 142.0
[M+HCOO]- 299.96254 161.7
[M+CH3COO]- 313.97819 187.0
[M+Na-2H]- 275.93901 150.9
[M]+ 254.96379 163.6
[M]- 254.96489 163.6
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