CID 128676

Cloturin

Structural Information

Molecular Formula

C₈H₈ClN₅OS

SMILES

C1=NC2=C(N1)C(=NC=N2)SC(=O)NCCCl

InChI

InChI=1S/C8H8ClN5OS/c9-1-2-10-8(15)16-7-5-6(12-3-11-5)13-4-14-7/h3-4H,1-2H2,(H,10,15)(H,11,12,13,14)

InChIKey

OQBORDVFGPUGDV-UHFFFAOYSA-N

Compound name

S-(7H-purin-6-yl) N-(2-chloroethyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 18
Patents: 257.0138 Da
Monoisotopic Mass: 1.1
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]+	258.02108	149.7
[M+Na]+	280.00302	160.9
[M-H]-	256.00652	148.6
[M+NH4]+	275.04762	165.0
[M+K]+	295.97696	155.2
[M+H-H2O]+	240.01106	142.5
[M+HCOO]-	302.01200	160.8
[M+CH3COO]-	316.02765	161.1
[M+Na-2H]-	277.98847	154.7
[M]+	257.01325	154.1
[M]-	257.01435	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe