PubChemLite - Chembl583013 (C21H23Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1C3C2C(=O)N(C3=O)NC(=S)NC4=CC(=C(C=C4)Cl)Cl)C(C)C

InChI

InChI=1S/C21H23Cl2N3O2S/c1-9(2)12-8-13-10(3)6-14(12)18-17(13)19(27)26(20(18)28)25-21(29)24-11-4-5-15(22)16(23)7-11/h4-7,9,12-14,17-18H,8H2,1-3H3,(H2,24,25,29)

InChIKey

DNNHVBUQDMNFSK-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-3-(8-methyl-3,5-dioxo-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)thiourea

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]+	452.09608	204.5
[M+Na]+	474.07802	210.4
[M-H]-	450.08152	205.1
[M+NH4]+	469.12262	220.7
[M+K]+	490.05196	204.6
[M+H-H2O]+	434.08606	201.3
[M+HCOO]-	496.08700	200.8
[M+CH3COO]-	510.10265	211.0
[M+Na-2H]-	472.06347	203.7
[M]+	451.08825	211.9
[M]-	451.08935	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09608

204.5

[M+Na]+

474.07802

210.4

[M-H]-

450.08152

205.1

[M+NH4]+

469.12262

220.7

[M+K]+

490.05196

204.6

[M+H-H2O]+

434.08606

201.3

[M+HCOO]-

496.08700

200.8

[M+CH3COO]-

510.10265

211.0

[M+Na-2H]-

472.06347

203.7

[M]+

451.08825

211.9

[M]-

451.08935

211.9

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

Chembl583013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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