CID 50896449

1197231-79-0

Structural Information

Molecular Formula

C₈H₉ClN₂O₃

SMILES

CCOC(=O)C1=NN(C(=C1)C(=O)Cl)C

InChI

InChI=1S/C8H9ClN2O3/c1-3-14-8(13)5-4-6(7(9)12)11(2)10-5/h4H,3H2,1-2H3

InChIKey

HWCYYHUYDPBNFO-UHFFFAOYSA-N

Compound name

ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.03017 Da
Monoisotopic Mass: 1.6
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]+	217.03745	142.9
[M+Na]+	239.01939	154.0
[M+NH4]+	234.06399	148.9
[M+K]+	254.99333	151.6
[M-H]-	215.02289	141.3
[M+Na-2H]-	237.00484	146.4
[M]+	216.02962	143.9
[M]-	216.03072	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe