CID 135416731

9-chloroethylguanine

Structural Information

Molecular Formula

C₇H₈ClN₅O

SMILES

C1=NC2=C(N1CCCl)N=C(NC2=O)N

InChI

InChI=1S/C7H8ClN5O/c8-1-2-13-3-10-4-5(13)11-7(9)12-6(4)14/h3H,1-2H2,(H3,9,11,12,14)

InChIKey

NEMQOZLESZCXQK-UHFFFAOYSA-N

Compound name

2-amino-9-(2-chloroethyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 213.04173 Da
Monoisotopic Mass: -0.4
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]+	214.04901	141.9
[M+Na]+	236.03095	155.0
[M-H]-	212.03445	140.5
[M+NH4]+	231.07555	158.3
[M+K]+	252.00489	149.1
[M+H-H2O]+	196.03899	134.2
[M+HCOO]-	258.03993	158.4
[M+CH3COO]-	272.05558	154.5
[M+Na-2H]-	234.01640	148.7
[M]+	213.04118	144.2
[M]-	213.04228	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe