CID 135398513

Acyclovir

Structural Information

Molecular Formula

C₈H₁₁N₅O₃

SMILES

C1=NC2=C(N1COCCO)N=C(NC2=O)N

InChI

InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

InChIKey

MKUXAQIIEYXACX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 11662
References: 118538
Patents: 225.08618 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]+	226.09346	146.5
[M+Na]+	248.07540	157.6
[M+NH4]+	243.12000	151.1
[M+K]+	264.04934	155.8
[M-H]-	224.07890	144.4
[M+Na-2H]-	246.06085	149.8
[M]+	225.08563	147.0
[M]-	225.08673	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe