CID 403783

Nsc719258

Structural Information

Molecular Formula

C₁₃H₁₆BrN₃O₃S

SMILES

C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)NCCBr

InChI

InChI=1S/C13H16BrN3O3S/c14-6-8-17-13(20)21-10-4-2-1-3-9(10)12(19)16-7-5-11(15)18/h1-4H,5-8H2,(H2,15,18)(H,16,19)(H,17,20)

InChIKey

FKEJGIBNZYNTLF-UHFFFAOYSA-N

Compound name

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-bromoethyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 373.00958 Da
Monoisotopic Mass: 0.9
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]+	374.01686	168.4
[M+Na]+	395.99880	175.0
[M-H]-	372.00230	172.9
[M+NH4]+	391.04340	183.0
[M+K]+	411.97274	161.8
[M+H-H2O]+	356.00684	164.8
[M+HCOO]-	418.00778	184.0
[M+CH3COO]-	432.02343	215.2
[M+Na-2H]-	393.98425	169.6
[M]+	373.00903	186.8
[M]-	373.01013	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe