CID 71949

Ciclotizolam

Structural Information

Molecular Formula

C₂₀H₁₈BrClN₄S

SMILES

C1CCC(CC1)C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl

InChI

InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2

InChIKey

ZOSHXIXUCKESEG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 105
Patents: 460.01242 Da
Monoisotopic Mass: 4.6
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]+	461.019696	193.5
[M+Na]+	483.001638	208.2
[M-H]-	459.005144	204.4
[M+NH4]+	478.046243	208.1
[M+K]+	498.975578	197.7
[M+H-H2O]+	443.009680	191.3
[M+HCOO]-	505.010621	200.5
[M+CH3COO]-	519.026271	205.0
[M+Na-2H]-	480.987086	192.9
[M]+	460.01187142	211.6
[M]-	460.01296858	211.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe