CID 452128

Ddclcyd

Structural Information

Molecular Formula

C₉H₁₂ClN₃O₃

SMILES

C1C[C@@H](O[C@@H]1CO)N2C=C(C(=NC2=O)N)Cl

InChI

InChI=1S/C9H12ClN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7+/m0/s1

InChIKey

SWZJKMLDTHNVKM-CAHLUQPWSA-N

Compound name

4-amino-5-chloro-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 6
Patents: 245.05672 Da
Monoisotopic Mass: -0.5
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]+	246.06400	151.7
[M+Na]+	268.04594	161.5
[M-H]-	244.04944	155.2
[M+NH4]+	263.09054	166.9
[M+K]+	284.01988	157.9
[M+H-H2O]+	228.05398	144.7
[M+HCOO]-	290.05492	167.0
[M+CH3COO]-	304.07057	188.9
[M+Na-2H]-	266.03139	154.0
[M]+	245.05617	152.0
[M]-	245.05727	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe