CID 12194286

849178-85-4

Structural Information

Molecular Formula
C13H18BrNO3
SMILES
CC(C)(C)OC(=O)N[C@@H](CO)C1=CC=C(C=C1)Br
InChI
InChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-11(8-16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKey
QFKIGDYLKNXDFN-NSHDSACASA-N
Compound name
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

315.047 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05428 166.5
[M+Na]+ 338.03622 174.9
[M-H]- 314.03972 171.0
[M+NH4]+ 333.08082 183.9
[M+K]+ 354.01016 164.0
[M+H-H2O]+ 298.04426 165.5
[M+HCOO]- 360.04520 184.0
[M+CH3COO]- 374.06085 201.4
[M+Na-2H]- 336.02167 170.7
[M]+ 315.04645 185.4
[M]- 315.04755 185.4
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