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-bromopyridin-2-yl)-3-oxocyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

249.97418 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.98146 130.4
[M+Na]+ 272.96340 143.4
[M-H]- 248.96690 136.5
[M+NH4]+ 268.00800 144.4
[M+K]+ 288.93734 135.5
[M+H-H2O]+ 232.97144 120.0
[M+HCOO]- 294.97238 148.9
[M+CH3COO]- 308.98803 203.0
[M+Na-2H]- 270.94885 138.9
[M]+ 249.97363 149.2
[M]- 249.97473 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