CID 45484986

Chembl583648

Structural Information

Molecular Formula
C21H24IN3O2S
SMILES
CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)I)C
InChI
InChI=1S/C21H24IN3O2S/c1-12(2)21-10-8-20(3,9-11-21)15-16(21)18(27)25(17(15)26)24-19(28)23-14-6-4-13(22)5-7-14/h4-8,10,12,15-16H,9,11H2,1-3H3,(H2,23,24,28)
InChIKey
CABLHZAQPSNNTQ-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)-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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.0634 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.07068 183.1
[M+Na]+ 532.05262 180.8
[M-H]- 508.05612 176.4
[M+NH4]+ 527.09722 198.0
[M+K]+ 548.02656 182.3
[M+H-H2O]+ 492.06066 173.7
[M+HCOO]- 554.06160 184.4
[M+CH3COO]- 568.07725 186.8
[M+Na-2H]- 530.03807 178.1
[M]+ 509.06285 184.0
[M]- 509.06395 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.