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	138.1
[M+Na]+	225.00375	148.6
[M-H]-	201.00725	138.3
[M+NH4]+	220.04835	156.8
[M+K]+	240.97769	145.2
[M+H-H2O]+	185.01179	132.3
[M+HCOO]-	247.01273	155.3
[M+CH3COO]-	261.02838	178.8
[M+Na-2H]-	222.98920	141.4
[M]+	202.01398	141.7
[M]-	202.01508	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe