CID 199172

Pseudourea, 1-phenyl-2-(2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl)-2-thio-, monohydriodide

Structural Information

Molecular Formula

C₁₆H₁₈N₆O₂S

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC(=NC3=CC=CC=C3)N

InChI

InChI=1S/C16H18N6O2S/c1-20-13-12(14(23)21(2)16(20)24)22(10-18-13)8-9-25-15(17)19-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,17,19)

InChIKey

CDDDTMDAXDPPTP-UHFFFAOYSA-N

Compound name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl N'-phenylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.1212 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]+	359.128476	184.0
[M+Na]+	381.110418	196.1
[M-H]-	357.113924	189.1
[M+NH4]+	376.155023	195.4
[M+K]+	397.084358	189.5
[M+H-H2O]+	341.118460	174.6
[M+HCOO]-	403.119401	202.1
[M+CH3COO]-	417.135051	194.8
[M+Na-2H]-	379.095866	185.7
[M]+	358.12065142	190.5
[M]-	358.12174858	190.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.