CID 135398748

Penciclovir

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₃

SMILES

C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N

InChI

InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

InChIKey

JNTOCHDNEULJHD-UHFFFAOYSA-N

Compound name

2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 393
References: 24952
Patents: 253.1175 Da
Monoisotopic Mass: -1.9
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]+	254.12478	155.8
[M+Na]+	276.10672	165.3
[M-H]-	252.11022	151.8
[M+NH4]+	271.15132	168.1
[M+K]+	292.08066	160.4
[M+H-H2O]+	236.11476	147.8
[M+HCOO]-	298.11570	172.4
[M+CH3COO]-	312.13135	190.0
[M+Na-2H]-	274.09217	159.8
[M]+	253.11695	156.0
[M]-	253.11805	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe