CID 90357980

1354763-56-6

Structural Information

Molecular Formula

C₈H₆BrN₃O₂

SMILES

COC(=O)C1=CC(=CC2=NNN=C12)Br

InChI

InChI=1S/C8H6BrN3O2/c1-14-8(13)5-2-4(9)3-6-7(5)11-12-10-6/h2-3H,1H3,(H,10,11,12)

InChIKey

WBTZDZSHLVPNLU-UHFFFAOYSA-N

Compound name

methyl 6-bromo-2H-benzotriazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
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	148.6
[M+Na]+	277.95356	152.1
[M+NH4]+	272.99816	151.9
[M+K]+	293.92750	154.5
[M-H]-	253.95706	146.7
[M+Na-2H]-	275.93901	150.6
[M]+	254.96379	147.2
[M]-	254.96489	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe