CID 174711

We 1061

Structural Information

Molecular Formula

C₁₅H₁₀BrClN₄OS

SMILES

CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2O)C4=CC=CC=C4Cl

InChI

InChI=1S/C15H10BrClN4OS/c1-7-19-20-13-14(22)18-12(8-4-2-3-5-10(8)17)9-6-11(16)23-15(9)21(7)13/h2-6,14,22H,1H3

InChIKey

FNHJIEIZAKAUAN-UHFFFAOYSA-N

Compound name

4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 407.94473 Da
Monoisotopic Mass: 2.2
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	174.6
[M+Na]+	430.933948	192.6
[M-H]-	406.937454	183.4
[M+NH4]+	425.978553	191.3
[M+K]+	446.907888	182.8
[M+H-H2O]+	390.941990	173.8
[M+HCOO]-	452.942931	184.3
[M+CH3COO]-	466.958581	188.3
[M+Na-2H]-	428.919396	176.7
[M]+	407.94418142	197.0
[M]-	407.94527858	197.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.