CID 16771510

1-(4-bromobenzoyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C12H12BrNO3
SMILES
C1CC(N(C1)C(=O)C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C12H12BrNO3/c13-9-5-3-8(4-6-9)11(15)14-7-1-2-10(14)12(16)17/h3-6,10H,1-2,7H2,(H,16,17)
InChIKey
URXUXNFNMXRTAJ-UHFFFAOYSA-N
Compound name
1-(4-bromobenzoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.00006 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00734 160.1
[M+Na]+ 319.98928 169.7
[M-H]- 295.99278 166.7
[M+NH4]+ 315.03388 178.6
[M+K]+ 335.96322 158.9
[M+H-H2O]+ 279.99732 159.5
[M+HCOO]- 341.99826 177.0
[M+CH3COO]- 356.01391 194.2
[M+Na-2H]- 317.97473 161.6
[M]+ 296.99951 176.2
[M]- 297.00061 176.2
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.