CID 15580630

84023-60-9

Structural Information

Molecular Formula
C15H12BrNO3
SMILES
C1CN2C(=CC(=C2C1C(=O)O)Br)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H12BrNO3/c16-11-8-12(14(18)9-4-2-1-3-5-9)17-7-6-10(13(11)17)15(19)20/h1-5,8,10H,6-7H2,(H,19,20)
InChIKey
QUGMOATWHYRJFE-UHFFFAOYSA-N
Compound name
5-benzoyl-7-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

333.00006 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.00734 172.4
[M+Na]+ 355.98928 183.4
[M-H]- 331.99278 180.6
[M+NH4]+ 351.03388 192.3
[M+K]+ 371.96322 172.3
[M+H-H2O]+ 315.99732 172.5
[M+HCOO]- 377.99826 190.3
[M+CH3COO]- 392.01391 202.0
[M+Na-2H]- 353.97473 172.7
[M]+ 332.99951 190.8
[M]- 333.00061 190.8
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