CID 9588653

85475-54-3

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CC(/C(=N/O)/N)N1C=C(C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C12H12ClN3O2/c1-7(11(14)15-18)16-6-10(13)8-4-2-3-5-9(8)12(16)17/h2-7,18H,1H3,(H2,14,15)

InChIKey

YXGVBDYKAFDUDD-UHFFFAOYSA-N

Compound name

2-(4-chloro-1-oxoisoquinolin-2-yl)-N'-hydroxypropanimidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0618 Da
Monoisotopic Mass: 1.5
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]+	266.069076	155.9
[M+Na]+	288.051018	165.3
[M-H]-	264.054524	159.2
[M+NH4]+	283.095623	172.6
[M+K]+	304.024958	160.6
[M+H-H2O]+	248.059060	149.6
[M+HCOO]-	310.060001	173.8
[M+CH3COO]-	324.075651	200.7
[M+Na-2H]-	286.036466	160.6
[M]+	265.06125142	157.4
[M]-	265.06234858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.