CID 2799300

175277-00-6

Structural Information

Molecular Formula

C₇H₈BrClN₂O

SMILES

CCN1C(=C(C(=N1)C)Br)C(=O)Cl

InChI

InChI=1S/C7H8BrClN2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3

InChIKey

PRIQRBJWODQUPD-UHFFFAOYSA-N

Compound name

4-bromo-2-ethyl-5-methylpyrazole-3-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 249.95085 Da
Monoisotopic Mass: 2.5
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]+	250.95813	141.2
[M+Na]+	272.94007	156.4
[M-H]-	248.94357	145.9
[M+NH4]+	267.98467	162.9
[M+K]+	288.91401	144.2
[M+H-H2O]+	232.94811	141.5
[M+HCOO]-	294.94905	157.3
[M+CH3COO]-	308.96470	190.0
[M+Na-2H]-	270.92552	145.8
[M]+	249.95030	163.4
[M]-	249.95140	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe