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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.