CID 3307173

321679-99-6

Structural Information

Molecular Formula

C₁₁H₁₀BrN₃

SMILES

C1CC2=NN=C(N2C1)C3=CC=C(C=C3)Br

InChI

InChI=1S/C11H10BrN3/c12-9-5-3-8(4-6-9)11-14-13-10-2-1-7-15(10)11/h3-6H,1-2,7H2

InChIKey

JJCHZQWLFVSWKQ-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.0058 Da
Monoisotopic Mass: 2.1
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]+	264.013076	151.7
[M+Na]+	285.995018	164.9
[M-H]-	261.998524	158.8
[M+NH4]+	281.039623	172.9
[M+K]+	301.968958	154.0
[M+H-H2O]+	246.003060	150.6
[M+HCOO]-	308.004001	171.3
[M+CH3COO]-	322.019651	166.5
[M+Na-2H]-	283.980466	157.1
[M]+	263.00525142	169.9
[M]-	263.00634858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.