CID 53778469

293291-20-0

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

171
Patents

386.04773 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.055006 181.7
[M+Na]+ 409.036948 188.0
[M-H]- 385.040454 186.9
[M+NH4]+ 404.081553 195.6
[M+K]+ 425.010888 174.0
[M+H-H2O]+ 369.044990 183.6
[M+HCOO]- 431.045931 200.1
[M+CH3COO]- 445.061581 209.8
[M+Na-2H]- 407.022396 185.9
[M]+ 386.04718142 200.8
[M]- 386.04827858 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