CID 406362

Nsc724423

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
CCCNC(=O)CNC(=O)C1=CC=CC=C1SC(=O)C2=CN=CC=C2
InChI
InChI=1S/C18H19N3O3S/c1-2-9-20-16(22)12-21-17(23)14-7-3-4-8-15(14)25-18(24)13-6-5-10-19-11-13/h3-8,10-11H,2,9,12H2,1H3,(H,20,22)(H,21,23)
InChIKey
OTINGJZIRGDTAX-UHFFFAOYSA-N
Compound name
S-[2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]phenyl] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

357.11472 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 183.8
[M+Na]+ 380.10394 187.7
[M-H]- 356.10744 188.4
[M+NH4]+ 375.14854 194.4
[M+K]+ 396.07788 183.1
[M+H-H2O]+ 340.11198 174.3
[M+HCOO]- 402.11292 200.5
[M+CH3COO]- 416.12857 215.7
[M+Na-2H]- 378.08939 184.5
[M]+ 357.11417 185.9
[M]- 357.11527 185.9
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