CID 58666623

Tert-butyl n-((2s)-1-(3-bromophenyl)-3-hydroxypropan-2-yl)carbamate

Structural Information

Molecular Formula
C14H20BrNO3
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)Br)CO
InChI
InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-5-4-6-11(15)7-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKey
BHCIXRPUHVBMRO-LBPRGKRZSA-N
Compound name
tert-butyl N-[(2S)-1-(3-bromophenyl)-3-hydroxypropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

329.06265 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06993 171.2
[M+Na]+ 352.05187 179.1
[M-H]- 328.05537 175.4
[M+NH4]+ 347.09647 187.9
[M+K]+ 368.02581 168.0
[M+H-H2O]+ 312.05991 169.9
[M+HCOO]- 374.06085 188.2
[M+CH3COO]- 388.07650 204.2
[M+Na-2H]- 350.03732 174.8
[M]+ 329.06210 190.4
[M]- 329.06320 190.4
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