CID 16751530

947407-87-6

Structural Information

Molecular Formula
C9H12BrNO3
SMILES
CC(C)(C)OC(=O)N1CC(=CC1=O)Br
InChI
InChI=1S/C9H12BrNO3/c1-9(2,3)14-8(13)11-5-6(10)4-7(11)12/h4H,5H2,1-3H3
InChIKey
BPZPSQDKVBXRRO-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-5-oxo-2H-pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

261.00006 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.00734 150.4
[M+Na]+ 283.98928 162.6
[M-H]- 259.99278 155.9
[M+NH4]+ 279.03388 171.8
[M+K]+ 299.96322 153.0
[M+H-H2O]+ 243.99732 150.9
[M+HCOO]- 305.99826 169.1
[M+CH3COO]- 320.01391 190.2
[M+Na-2H]- 281.97473 154.8
[M]+ 260.99951 170.8
[M]- 261.00061 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe