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: 3
Patents: 254.96434 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe