CID 104994

1,n6-ethenoadenine

Structural Information

Molecular Formula

C₇H₅N₅

SMILES

C1=CN2C=NC3=C(C2=N1)NC=N3

InChI

InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)

InChIKey

OGVOXGPIHFKUGM-UHFFFAOYSA-N

Compound name

1H-imidazo[2,1-f]purine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 170
References: 3937
Patents: 159.05449 Da
Monoisotopic Mass: 1.0
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]+	160.061766	128.5
[M+Na]+	182.043708	142.2
[M-H]-	158.047214	127.8
[M+NH4]+	177.088313	147.8
[M+K]+	198.017648	137.9
[M+H-H2O]+	142.051750	120.2
[M+HCOO]-	204.052691	149.7
[M+CH3COO]-	218.068341	142.5
[M+Na-2H]-	180.029156	138.4
[M]+	159.05394142	131.1
[M]-	159.05503858	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe