CID 45790262

3-chloro-1h-indazole-5-carboxaldehyde

Structural Information

Molecular Formula

C₈H₅ClN₂O

SMILES

C1=CC2=NNC(=C2C=C1C=O)Cl

InChI

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

InChIKey

PQBPTICJDNOFJF-UHFFFAOYSA-N

Compound name

3-chloro-2H-indazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 180.00903 Da
Monoisotopic Mass: 2.0
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	132.1
[M+Na]+	202.99825	144.9
[M-H]-	179.00175	133.5
[M+NH4]+	198.04285	153.0
[M+K]+	218.97219	139.4
[M+H-H2O]+	163.00629	126.3
[M+HCOO]-	225.00723	150.7
[M+CH3COO]-	239.02288	146.5
[M+Na-2H]-	200.98370	140.0
[M]+	180.00848	135.2
[M]-	180.00958	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe