CID 53418788

5-bromo-1-methyl-1h-pyrazin-2-one

Structural Information

Molecular Formula
C5H5BrN2O
SMILES
CN1C=C(N=CC1=O)Br
InChI
InChI=1S/C5H5BrN2O/c1-8-3-4(6)7-2-5(8)9/h2-3H,1H3
InChIKey
OUTMOQVYGNSIMU-UHFFFAOYSA-N
Compound name
5-bromo-1-methylpyrazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

187.95853 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.96581 123.4
[M+Na]+ 210.94775 137.8
[M-H]- 186.95125 128.1
[M+NH4]+ 205.99235 144.8
[M+K]+ 226.92169 127.5
[M+H-H2O]+ 170.95579 123.4
[M+HCOO]- 232.95673 144.8
[M+CH3COO]- 246.97238 178.9
[M+Na-2H]- 208.93320 133.8
[M]+ 187.95798 143.1
[M]- 187.95908 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe