CID 24212715

853329-44-9

Structural Information

Molecular Formula
C22H22BrNO3
SMILES
CCOC(=O)C1=C2C=C(C=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C(C)(C)C
InChI
InChI=1S/C22H22BrNO3/c1-5-27-21(26)17-13-19(20(25)14-6-8-16(23)9-7-14)24-11-10-15(12-18(17)24)22(2,3)4/h6-13H,5H2,1-4H3
InChIKey
IMJLOMHLFAISJZ-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromobenzoyl)-7-tert-butylindolizine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.0783 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08558 197.9
[M+Na]+ 450.06752 209.3
[M-H]- 426.07102 207.3
[M+NH4]+ 445.11212 213.6
[M+K]+ 466.04146 197.6
[M+H-H2O]+ 410.07556 196.5
[M+HCOO]- 472.07650 215.0
[M+CH3COO]- 486.09215 223.1
[M+Na-2H]- 448.05297 199.5
[M]+ 427.07775 221.8
[M]- 427.07885 221.8
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

No patent data available for this compound.