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]+ 298.007336 160.1
[M+Na]+ 319.989278 169.7
[M-H]- 295.992784 166.7
[M+NH4]+ 315.033883 178.6
[M+K]+ 335.963218 158.9
[M+H-H2O]+ 279.997320 159.5
[M+HCOO]- 341.998261 177.0
[M+CH3COO]- 356.013911 194.2
[M+Na-2H]- 317.974726 161.6
[M]+ 296.99951142 176.2
[M]- 297.00060858 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.