CID 368587

Nsc639683

Structural Information

Molecular Formula

C₈H₅ClN₂O

SMILES

C1=CC2=C(C(=O)NN=C2C=C1)Cl

InChI

InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)10-11-8(7)12/h1-4H,(H,11,12)

InChIKey

KPKPESZZAAYPCF-UHFFFAOYSA-N

Compound name

4-chloro-2H-cinnolin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 180.00903 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]+	181.01631	131.0
[M+Na]+	202.99825	142.8
[M-H]-	179.00175	132.0
[M+NH4]+	198.04285	149.9
[M+K]+	218.97219	137.3
[M+H-H2O]+	163.00629	124.9
[M+HCOO]-	225.00723	147.4
[M+CH3COO]-	239.02288	144.6
[M+Na-2H]-	200.98370	140.8
[M]+	180.00848	132.0
[M]-	180.00958	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe