CID 24275751

1894165-76-4

Structural Information

Molecular Formula
C12H12BrNO3
SMILES
COC(=O)C1CCC(=O)N1C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H12BrNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3
InChIKey
DWLDCVYQJAFWQM-UHFFFAOYSA-N
Compound name
methyl 1-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.00006 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00734 158.2
[M+Na]+ 319.98928 169.5
[M-H]- 295.99278 166.4
[M+NH4]+ 315.03388 177.8
[M+K]+ 335.96322 159.0
[M+H-H2O]+ 279.99732 157.5
[M+HCOO]- 341.99826 177.6
[M+CH3COO]- 356.01391 196.8
[M+Na-2H]- 317.97473 160.8
[M]+ 296.99951 177.0
[M]- 297.00061 177.0
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.