CID 57480986

1079649-94-7

Structural Information

Molecular Formula

C₉H₉Cl₂N₃O

SMILES

CC(C)N1CC2=C(C1=O)N=C(N=C2Cl)Cl

InChI

InChI=1S/C9H9Cl2N3O/c1-4(2)14-3-5-6(8(14)15)12-9(11)13-7(5)10/h4H,3H2,1-2H3

InChIKey

GAGWWEPZXHVQSE-UHFFFAOYSA-N

Compound name

2,4-dichloro-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 245.01227 Da
Monoisotopic Mass: 2.3
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]+	246.01955	148.2
[M+Na]+	268.00149	162.5
[M+NH4]+	263.04609	156.1
[M+K]+	283.97543	157.5
[M-H]-	244.00499	148.2
[M+Na-2H]-	265.98694	152.5
[M]+	245.01172	150.7
[M]-	245.01282	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe