CID 135564378

1-(5-bromopyridin-2-yl)-3-oxocyclobutane-1-carbonitrile

Structural Information

Molecular Formula
C10H7BrN2O
SMILES
C1C(=O)CC1(C#N)C2=NC=C(C=C2)Br
InChI
InChI=1S/C10H7BrN2O/c11-7-1-2-9(13-5-7)10(6-12)3-8(14)4-10/h1-2,5H,3-4H2
InChIKey
IBZPTLKFQHXNJS-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-pyridinyl)-3-oxocyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

249.97418 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.981456 130.4
[M+Na]+ 272.963398 143.4
[M-H]- 248.966904 136.5
[M+NH4]+ 268.008003 144.4
[M+K]+ 288.937338 135.5
[M+H-H2O]+ 232.971440 120.0
[M+HCOO]- 294.972381 148.9
[M+CH3COO]- 308.988031 203.0
[M+Na-2H]- 270.948846 138.9
[M]+ 249.97363142 149.2
[M]- 249.97472858 149.2
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

patents stripe