CID 190

Adenine

Structural Information

Molecular Formula

C₅H₅N₅

SMILES

C1=NC2=NC=NC(=C2N1)N

InChI

InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

InChIKey

GFFGJBXGBJISGV-UHFFFAOYSA-N

Compound name

7H-purin-6-amine

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 30922
References: 38865
Patents: 135.05449 Da
Monoisotopic Mass: -0.1
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]+	136.061766	123.2
[M+Na]+	158.043708	134.7
[M-H]-	134.047214	121.7
[M+NH4]+	153.088313	141.5
[M+K]+	174.017648	130.9
[M+H-H2O]+	118.051750	115.3
[M+HCOO]-	180.052691	144.9
[M+CH3COO]-	194.068341	136.7
[M+Na-2H]-	156.029156	133.3
[M]+	135.05394142	121.7
[M]-	135.05503858	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe