CID 45485048

Chembl567975

Structural Information

Molecular Formula
C21H24IN3O2S
SMILES
CC1=CC2C(CC1C3C2C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)I)C(C)C
InChI
InChI=1S/C21H24IN3O2S/c1-10(2)14-9-15-11(3)8-16(14)18-17(15)19(26)25(20(18)27)24-21(28)23-13-6-4-12(22)5-7-13/h4-8,10,14-18H,9H2,1-3H3,(H2,23,24,28)
InChIKey
LCTKUFXQRRSNHM-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)-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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.0634 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.07068 186.3
[M+Na]+ 532.05262 183.3
[M-H]- 508.05612 180.1
[M+NH4]+ 527.09722 198.0
[M+K]+ 548.02656 184.9
[M+H-H2O]+ 492.06066 177.4
[M+HCOO]- 554.06160 187.6
[M+CH3COO]- 568.07725 189.7
[M+Na-2H]- 530.03807 177.5
[M]+ 509.06285 187.1
[M]- 509.06395 187.1
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.