CID 135502920

Schembl6977181

Structural Information

Molecular Formula

C₉H₉ClN₄O₂S

SMILES

C(/C=C\CCl)N1C2=C(C(=O)NC(=N2)N)SC1=O

InChI

InChI=1S/C9H9ClN4O2S/c10-3-1-2-4-14-6-5(17-9(14)16)7(15)13-8(11)12-6/h1-2H,3-4H2,(H3,11,12,13,15)/b2-1-

InChIKey

JMNNVPJIVWFMOH-UPHRSURJSA-N

Compound name

5-amino-3-[(Z)-4-chlorobut-2-enyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 272.0135 Da
Monoisotopic Mass: 0.0
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]+	273.02078	155.2
[M+Na]+	295.00272	169.0
[M-H]-	271.00622	155.7
[M+NH4]+	290.04732	171.6
[M+K]+	310.97666	161.4
[M+H-H2O]+	255.01076	149.3
[M+HCOO]-	317.01170	167.9
[M+CH3COO]-	331.02735	191.9
[M+Na-2H]-	292.98817	157.4
[M]+	272.01295	160.3
[M]-	272.01405	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe