CID 45485005

Chembl577260

Structural Information

Molecular Formula
C18H25N3O2S
SMILES
CC1=CC2C(CC1C3C2C(=O)N(C3=O)NC(=S)NCC=C)C(C)C
InChI
InChI=1S/C18H25N3O2S/c1-5-6-19-18(24)20-21-16(22)14-12-8-11(9(2)3)13(7-10(12)4)15(14)17(21)23/h5,7,9,11-15H,1,6,8H2,2-4H3,(H2,19,20,24)
InChIKey
PBDZFTMSQJXALQ-UHFFFAOYSA-N
Compound name
1-(8-methyl-3,5-dioxo-10-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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17403 182.1
[M+Na]+ 370.15597 185.6
[M-H]- 346.15947 179.2
[M+NH4]+ 365.20057 200.8
[M+K]+ 386.12991 181.5
[M+H-H2O]+ 330.16401 177.7
[M+HCOO]- 392.16495 186.8
[M+CH3COO]- 406.18060 225.2
[M+Na-2H]- 368.14142 182.8
[M]+ 347.16620 185.7
[M]- 347.16730 185.7
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.