CID 404021

Nsc720077

Structural Information

Molecular Formula

C₁₅H₂₁N₃O₃S

SMILES

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

InChI

InChI=1S/C15H21N3O3S/c1-15(2,3)18-14(21)22-11-7-5-4-6-10(11)13(20)17-9-8-12(16)19/h4-7H,8-9H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21)

InChIKey

LSLHFWVTOUYNQS-UHFFFAOYSA-N

Compound name

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 323.13037 Da
Monoisotopic Mass: 1.2
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]+	324.13765	177.1
[M+Na]+	346.11959	180.3
[M-H]-	322.12309	179.4
[M+NH4]+	341.16419	190.3
[M+K]+	362.09353	177.3
[M+H-H2O]+	306.12763	169.4
[M+HCOO]-	368.12857	193.1
[M+CH3COO]-	382.14422	212.7
[M+Na-2H]-	344.10504	176.5
[M]+	323.12982	177.6
[M]-	323.13092	177.6

Literature stripe

literature stripe

Patent stripe

patents stripe