CID 123131811

3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile

Structural Information

Molecular Formula
C7H5BrClN3
SMILES
CCC1=C(N=C(C(=N1)C#N)Br)Cl
InChI
InChI=1S/C7H5BrClN3/c1-2-4-7(9)12-6(8)5(3-10)11-4/h2H2,1H3
InChIKey
HCMXNBIQKDSVNF-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

244.93555 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.94283 131.8
[M+Na]+ 267.92477 147.9
[M-H]- 243.92827 134.2
[M+NH4]+ 262.96937 149.7
[M+K]+ 283.89871 135.3
[M+H-H2O]+ 227.93281 124.8
[M+HCOO]- 289.93375 146.8
[M+CH3COO]- 303.94940 200.3
[M+Na-2H]- 265.91022 139.6
[M]+ 244.93500 146.2
[M]- 244.93610 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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