CID 165996550

2763740-89-0

Structural Information

Molecular Formula
C13H18BrNO3
SMILES
C[C@@H](C1=C(C=C(C=C1)Br)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H18BrNO3/c1-8(15-12(17)18-13(2,3)4)10-6-5-9(14)7-11(10)16/h5-8,16H,1-4H3,(H,15,17)/t8-/m0/s1
InChIKey
MBHVBSVXFKVJKT-QMMMGPOBSA-N
Compound name
tert-butyl N-[(1S)-1-(4-bromo-2-hydroxyphenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

315.047 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05428 165.8
[M+Na]+ 338.03622 175.0
[M-H]- 314.03972 170.6
[M+NH4]+ 333.08082 183.4
[M+K]+ 354.01016 164.2
[M+H-H2O]+ 298.04426 164.9
[M+HCOO]- 360.04520 183.2
[M+CH3COO]- 374.06085 202.5
[M+Na-2H]- 336.02167 169.3
[M]+ 315.04645 185.0
[M]- 315.04755 185.0
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