CID 135418361

115787-68-3

Structural Information

Molecular Formula

C₁₁H₁₁N₅OS

SMILES

C1=CSC=C1CC2=C(NC3=C2N=C(NC3=O)N)N

InChI

InChI=1S/C11H11N5OS/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7/h1-2,4,14H,3,12H2,(H3,13,15,16,17)

InChIKey

QQMYLWYFXGDKRG-UHFFFAOYSA-N

Compound name

2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 15
Patents: 261.06842 Da
Monoisotopic Mass: 0.5
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]+	262.07570	154.3
[M+Na]+	284.05764	165.3
[M+NH4]+	279.10224	161.1
[M+K]+	300.03158	162.2
[M-H]-	260.06114	156.4
[M+Na-2H]-	282.04309	159.1
[M]+	261.06787	156.5
[M]-	261.06897	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe