CID 132327848

2126159-94-0

Structural Information

Molecular Formula
C18H24BrNO4
SMILES
CC1=C(C=CC(=C1)Br)C2(CCN(C2)C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C18H24BrNO4/c1-12-10-13(19)6-7-14(12)18(15(21)23-5)8-9-20(11-18)16(22)24-17(2,3)4/h6-7,10H,8-9,11H2,1-5H3
InChIKey
DTGCJGWEXQHDIZ-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-methyl 3-(4-bromo-2-methylphenyl)pyrrolidine-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.08887 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09615 185.3
[M+Na]+ 420.07809 195.0
[M-H]- 396.08159 193.3
[M+NH4]+ 415.12269 203.1
[M+K]+ 436.05203 185.2
[M+H-H2O]+ 380.08613 185.5
[M+HCOO]- 442.08707 200.5
[M+CH3COO]- 456.10272 214.4
[M+Na-2H]- 418.06354 186.4
[M]+ 397.08832 206.7
[M]- 397.08942 206.7
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.