CID 404019

Nsc720075

Structural Information

Molecular Formula

C₁₄H₁₉N₃O₃S

SMILES

CC(C)NC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N

InChI

InChI=1S/C14H19N3O3S/c1-9(2)17-14(20)21-11-6-4-3-5-10(11)13(19)16-8-7-12(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)

InChIKey

PPTQOAPHPFFOCZ-UHFFFAOYSA-N

Compound name

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propan-2-ylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 309.11472 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	310.12200	173.1
[M+Na]+	332.10394	176.0
[M-H]-	308.10744	175.3
[M+NH4]+	327.14854	186.6
[M+K]+	348.07788	173.2
[M+H-H2O]+	292.11198	165.0
[M+HCOO]-	354.11292	189.8
[M+CH3COO]-	368.12857	211.0
[M+Na-2H]-	330.08939	170.8
[M]+	309.11417	173.3
[M]-	309.11527	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe