CID 4662604

6-(4-bromophenyl)-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Structural Information

Molecular Formula
C13H9BrN2O
SMILES
CC1=C(C(=O)NC(=C1)C2=CC=C(C=C2)Br)C#N
InChI
InChI=1S/C13H9BrN2O/c1-8-6-12(16-13(17)11(8)7-15)9-2-4-10(14)5-3-9/h2-6H,1H3,(H,16,17)
InChIKey
BRHFMMXFUPYJFH-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.98984 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.99712 153.9
[M+Na]+ 310.97906 168.7
[M-H]- 286.98256 158.7
[M+NH4]+ 306.02366 169.7
[M+K]+ 326.95300 154.8
[M+H-H2O]+ 270.98710 146.1
[M+HCOO]- 332.98804 172.4
[M+CH3COO]- 347.00369 206.1
[M+Na-2H]- 308.96451 159.3
[M]+ 287.98929 165.2
[M]- 287.99039 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.