CID 53778469

(s)-tert-butyl (4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl)carbamate

Structural Information

Molecular Formula
C15H19BrN2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)CBr
InChI
InChI=1S/C15H19BrN2O5/c1-15(2,3)23-14(20)17-12(13(19)9-16)8-10-4-6-11(7-5-10)18(21)22/h4-7,12H,8-9H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKey
DTNHUDDLCVNQFM-LBPRGKRZSA-N
Compound name
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

386.04773 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05501 181.7
[M+Na]+ 409.03695 188.0
[M-H]- 385.04045 186.9
[M+NH4]+ 404.08155 195.6
[M+K]+ 425.01089 174.0
[M+H-H2O]+ 369.04499 183.6
[M+HCOO]- 431.04593 200.1
[M+CH3COO]- 445.06158 209.8
[M+Na-2H]- 407.02240 185.9
[M]+ 386.04718 200.8
[M]- 386.04828 200.8
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