CID 737752

23819-87-6

Structural Information

Molecular Formula
C8H7BrN2O
SMILES
CC1=C(C(=O)NC(=C1Br)C)C#N
InChI
InChI=1S/C8H7BrN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
InChIKey
DFGKQCOFARYQOA-UHFFFAOYSA-N
Compound name
5-bromo-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

103
Patents

225.97418 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.98146 133.1
[M+Na]+ 248.96340 148.5
[M-H]- 224.96690 136.1
[M+NH4]+ 244.00800 151.6
[M+K]+ 264.93734 136.6
[M+H-H2O]+ 208.97144 126.4
[M+HCOO]- 270.97238 151.9
[M+CH3COO]- 284.98803 197.2
[M+Na-2H]- 246.94885 139.4
[M]+ 225.97363 145.1
[M]- 225.97473 145.1
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