CID 63788054

3-bromo-1-(oxan-4-yl)pyrrolidin-2-one

Structural Information

Molecular Formula
C9H14BrNO2
SMILES
C1CN(C(=O)C1Br)C2CCOCC2
InChI
InChI=1S/C9H14BrNO2/c10-8-1-4-11(9(8)12)7-2-5-13-6-3-7/h7-8H,1-6H2
InChIKey
DJIPXYRQUTZFGT-UHFFFAOYSA-N
Compound name
3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.02078 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.02806 150.7
[M+Na]+ 270.01000 159.6
[M-H]- 246.01350 158.3
[M+NH4]+ 265.05460 170.5
[M+K]+ 285.98394 150.8
[M+H-H2O]+ 230.01804 150.4
[M+HCOO]- 292.01898 166.5
[M+CH3COO]- 306.03463 187.1
[M+Na-2H]- 267.99545 154.1
[M]+ 247.02023 164.6
[M]- 247.02133 164.6
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