CID 45485054

Chembl566726

Structural Information

Molecular Formula
C18H25N3O2S
SMILES
CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)NC(=S)NCC=C)C
InChI
InChI=1S/C18H25N3O2S/c1-5-10-19-16(24)20-21-14(22)12-13(15(21)23)18(11(2)3)8-6-17(12,4)7-9-18/h5-6,8,11-13H,1,7,9-10H2,2-4H3,(H2,19,20,24)
InChIKey
SDJYQQCUHRGBAF-UHFFFAOYSA-N
Compound name
1-(1-methyl-3,5-dioxo-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.16675 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17403 178.2
[M+Na]+ 370.15597 182.3
[M-H]- 346.15947 174.8
[M+NH4]+ 365.20057 200.3
[M+K]+ 386.12991 178.2
[M+H-H2O]+ 330.16401 173.9
[M+HCOO]- 392.16495 182.9
[M+CH3COO]- 406.18060 221.6
[M+Na-2H]- 368.14142 183.1
[M]+ 347.16620 182.0
[M]- 347.16730 182.0
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.