CID 2758821

56984-32-8

Structural Information

Molecular Formula

C₇H₉ClN₂O₂

SMILES

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

InChI

InChI=1S/C7H9ClN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3H2,1-2H3

InChIKey

UOKDEVVNDSYMRY-UHFFFAOYSA-N

Compound name

ethyl 5-chloro-1-methylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 188.03525 Da
Monoisotopic Mass: 1.4
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]+	189.04253	135.9
[M+Na]+	211.02447	146.7
[M-H]-	187.02797	137.4
[M+NH4]+	206.06907	156.0
[M+K]+	226.99841	144.3
[M+H-H2O]+	171.03251	129.9
[M+HCOO]-	233.03345	154.2
[M+CH3COO]-	247.04910	180.2
[M+Na-2H]-	209.00992	139.7
[M]+	188.03470	140.7
[M]-	188.03580	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe