CID 403335

Nsc718123

Structural Information

Molecular Formula
C14H19N3O3S
SMILES
CCCNC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C14H19N3O3S/c1-2-8-17-14(20)21-11-6-4-3-5-10(11)13(19)16-9-7-12(15)18/h3-6H,2,7-9H2,1H3,(H2,15,18)(H,16,19)(H,17,20)
InChIKey
BHFBBXWZYQITPN-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.11472 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12200 172.4
[M+Na]+ 332.10394 175.6
[M-H]- 308.10744 174.6
[M+NH4]+ 327.14854 186.0
[M+K]+ 348.07788 172.2
[M+H-H2O]+ 292.11198 164.2
[M+HCOO]- 354.11292 190.2
[M+CH3COO]- 368.12857 210.1
[M+Na-2H]- 330.08939 171.3
[M]+ 309.11417 173.1
[M]- 309.11527 173.1
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

patents stripe