CID 175919

We 1064

Structural Information

Molecular Formula

C₁₅H₁₀BrClN₄OS

SMILES

CC1=NN=C2N1C3=C(C=C(S3)Br)C(NC2=O)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/h2-6,12H,1H3,(H,18,22)

InChIKey

AOGIVAYEVQLHJF-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),4,10,12-tetraen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 407.94473 Da
Monoisotopic Mass: 4.0
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	175.6
[M+Na]+	430.933948	193.0
[M-H]-	406.937454	184.0
[M+NH4]+	425.978553	192.2
[M+K]+	446.907888	182.6
[M+H-H2O]+	390.941990	174.7
[M+HCOO]-	452.942931	184.2
[M+CH3COO]-	466.958581	188.8
[M+Na-2H]-	428.919396	176.8
[M]+	407.94418142	196.2
[M]-	407.94527858	196.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.