PubChemLite - 1-(3-bromo-phenyl)-3-(1-isopropyl-7-methyl-3,5-dioxo-4-aza-tricyclo [5.2.2.02,6]undec-8-en-4-yl)-thiourea (C21H24BrN3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)NC(=S)NC4=CC(=CC=C4)Br)C

InChI

InChI=1S/C21H24BrN3O2S/c1-12(2)21-9-7-20(3,8-10-21)15-16(21)18(27)25(17(15)26)24-19(28)23-14-6-4-5-13(22)11-14/h4-7,9,11-12,15-16H,8,10H2,1-3H3,(H2,23,24,28)

InChIKey

QMPYYUICNRSTDH-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-3-(1-methyl-3,5-dioxo-7-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]+	462.08455	187.6
[M+Na]+	484.06649	194.8
[M-H]-	460.06999	190.3
[M+NH4]+	479.11109	208.4
[M+K]+	500.04043	183.4
[M+H-H2O]+	444.07453	187.7
[M+HCOO]-	506.07547	191.5
[M+CH3COO]-	520.09112	196.7
[M+Na-2H]-	482.05194	194.1
[M]+	461.07672	209.1
[M]-	461.07782	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.08455

187.6

[M+Na]+

484.06649

194.8

[M-H]-

460.06999

190.3

[M+NH4]+

479.11109

208.4

[M+K]+

500.04043

183.4

[M+H-H2O]+

444.07453

187.7

[M+HCOO]-

506.07547

191.5

[M+CH3COO]-

520.09112

196.7

[M+Na-2H]-

482.05194

194.1

[M]+

461.07672

209.1

[M]-

461.07782

209.1

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

1-(3-bromo-phenyl)-3-(1-isopropyl-7-methyl-3,5-dioxo-4-aza-tricyclo [5.2.2.02,6]undec-8-en-4-yl)-thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe