CID 404022

Nsc720078

Structural Information

Molecular Formula
C17H23N3O3S
SMILES
C1CCC(CC1)NC(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N
InChI
InChI=1S/C17H23N3O3S/c18-15(21)10-11-19-16(22)13-8-4-5-9-14(13)24-17(23)20-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,21)(H,19,22)(H,20,23)
InChIKey
UISNSGXATULETI-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

349.14603 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15331 181.0
[M+Na]+ 372.13525 181.3
[M-H]- 348.13875 185.0
[M+NH4]+ 367.17985 192.3
[M+K]+ 388.10919 177.5
[M+H-H2O]+ 332.14329 172.3
[M+HCOO]- 394.14423 195.2
[M+CH3COO]- 408.15988 216.1
[M+Na-2H]- 370.12070 179.0
[M]+ 349.14548 176.4
[M]- 349.14658 176.4
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

patents stripe