CID 173861

We 964

Structural Information

Molecular Formula

C₁₅H₁₀BrClN₄OS

SMILES

C1C2=NN=C(N2C3=C(C=C(S3)Br)C(=N1)C4=CC=CC=C4Cl)CO

InChI

InChI=1S/C15H10BrClN4OS/c16-11-5-9-14(8-3-1-2-4-10(8)17)18-6-12-19-20-13(7-22)21(12)15(9)23-11/h1-5,22H,6-7H2

InChIKey

SCENUYIFDLIXIB-UHFFFAOYSA-N

Compound name

[4-bromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 407.94473 Da
Monoisotopic Mass: 1.5
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]+	408.952006	174.0
[M+Na]+	430.933948	191.4
[M-H]-	406.937454	182.5
[M+NH4]+	425.978553	190.5
[M+K]+	446.907888	181.5
[M+H-H2O]+	390.941990	173.0
[M+HCOO]-	452.942931	183.8
[M+CH3COO]-	466.958581	187.5
[M+Na-2H]-	428.919396	176.8
[M]+	407.94418142	196.1
[M]-	407.94527858	196.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.