CID 89346386

2095516-97-3

Structural Information

Molecular Formula

C₇H₇ClN₂O₃

SMILES

CCOC(=O)C1=NNC(=C1C=O)Cl

InChI

InChI=1S/C7H7ClN2O3/c1-2-13-7(12)5-4(3-11)6(8)10-9-5/h3H,2H2,1H3,(H,9,10)

InChIKey

NWCGVHPIECPPMM-UHFFFAOYSA-N

Compound name

ethyl 5-chloro-4-formyl-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 202.01453 Da
Monoisotopic Mass: 1.2
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]+	203.02181	139.2
[M+Na]+	225.00375	150.3
[M+NH4]+	220.04835	145.2
[M+K]+	240.97769	147.6
[M-H]-	201.00725	137.3
[M+Na-2H]-	222.98920	142.7
[M]+	202.01398	140.1
[M]-	202.01508	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe