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
2
Annotation Hits

0
References

6
Patents

333.00006 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.007336 172.4
[M+Na]+ 355.989278 183.4
[M-H]- 331.992784 180.6
[M+NH4]+ 351.033883 192.3
[M+K]+ 371.963218 172.3
[M+H-H2O]+ 315.997320 172.5
[M+HCOO]- 377.998261 190.3
[M+CH3COO]- 392.013911 202.0
[M+Na-2H]- 353.974726 172.7
[M]+ 332.99951142 190.8
[M]- 333.00060858 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