PubChemLite - 105241-81-4 (C21H19BrClN5O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)CCC2=CC3=C(S2)N4C(=NN=C4Br)CN=C3C5=CC=CC=C5Cl

InChI

InChI=1S/C21H19BrClN5O2S/c22-21-26-25-17-12-24-19(14-3-1-2-4-16(14)23)15-11-13(31-20(15)28(17)21)5-6-18(29)27-7-9-30-10-8-27/h1-4,11H,5-10,12H2

InChIKey

PCFKKVUXAILUHT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

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]+	520.02038	201.0
[M+Na]+	542.00232	214.7
[M-H]-	518.00582	211.4
[M+NH4]+	537.04692	210.9
[M+K]+	557.97626	206.4
[M+H-H2O]+	502.01036	198.1
[M+HCOO]-	564.01130	205.5
[M+CH3COO]-	578.02695	211.3
[M+Na-2H]-	539.98777	199.9
[M]+	519.01255	221.3
[M]-	519.01365	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.02038

201.0

[M+Na]+

542.00232

214.7

[M-H]-

518.00582

211.4

[M+NH4]+

537.04692

210.9

[M+K]+

557.97626

206.4

[M+H-H2O]+

502.01036

198.1

[M+HCOO]-

564.01130

205.5

[M+CH3COO]-

578.02695

211.3

[M+Na-2H]-

539.98777

199.9

[M]+

519.01255

221.3

[M]-

519.01365

221.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

105241-81-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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