CID 132371512

2155855-84-6

Structural Information

Molecular Formula
C12H18BrNO4
SMILES
CC(C)(C)OC(=O)N1CCC(C(=C1)Br)C(=O)OC
InChI
InChI=1S/C12H18BrNO4/c1-12(2,3)18-11(16)14-6-5-8(9(13)7-14)10(15)17-4/h7-8H,5-6H2,1-4H3
InChIKey
YBZXSENWFWLQPZ-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 4-O-methyl 5-bromo-3,4-dihydro-2H-pyridine-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.04193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04921 163.3
[M+Na]+ 342.03115 172.8
[M-H]- 318.03465 168.0
[M+NH4]+ 337.07575 180.6
[M+K]+ 358.00509 163.6
[M+H-H2O]+ 302.03919 162.9
[M+HCOO]- 364.04013 178.3
[M+CH3COO]- 378.05578 201.1
[M+Na-2H]- 340.01660 166.5
[M]+ 319.04138 183.5
[M]- 319.04248 183.5
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.