CID 5359620

1500-85-2

Structural Information

Molecular Formula

C₆H₆N₄

SMILES

C1=CNC2=NC=NC(=C21)N

InChI

InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)

InChIKey

PEHVGBZKEYRQSX-UHFFFAOYSA-N

Compound name

7H-pyrrolo[2,3-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 41
References: 31933
Patents: 134.05925 Da
Monoisotopic Mass: 0.3
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]+	135.06653	122.7
[M+Na]+	157.04847	133.7
[M-H]-	133.05197	122.4
[M+NH4]+	152.09307	142.5
[M+K]+	173.02241	129.9
[M+H-H2O]+	117.05651	115.5
[M+HCOO]-	179.05745	145.5
[M+CH3COO]-	193.07310	136.6
[M+Na-2H]-	155.03392	132.5
[M]+	134.05870	121.1
[M]-	134.05980	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe