CID 118625836

Schembl17395108

Structural Information

Molecular Formula

C₇H₄BrClN₄

SMILES

C1=C(N=CC(=N1)Cl)N2C=C(C=N2)Br

InChI

InChI=1S/C7H4BrClN4/c8-5-1-12-13(4-5)7-3-10-6(9)2-11-7/h1-4H

InChIKey

NWDIFGCFFYCDTL-UHFFFAOYSA-N

Compound name

2-(4-bromopyrazol-1-yl)-5-chloropyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 257.9308 Da
Monoisotopic Mass: 1.7
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]+	258.93808	139.0
[M+Na]+	280.92002	154.4
[M-H]-	256.92352	143.9
[M+NH4]+	275.96462	157.3
[M+K]+	296.89396	141.9
[M+H-H2O]+	240.92806	137.3
[M+HCOO]-	302.92900	154.6
[M+CH3COO]-	316.94465	154.3
[M+Na-2H]-	278.90547	147.6
[M]+	257.93025	159.6
[M]-	257.93135	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe