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: 105
Patents: 315.047 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.054276	166.5
[M+Na]+	338.036218	174.9
[M-H]-	314.039724	171.0
[M+NH4]+	333.080823	183.9
[M+K]+	354.010158	164.0
[M+H-H2O]+	298.044260	165.5
[M+HCOO]-	360.045201	184.0
[M+CH3COO]-	374.060851	201.4
[M+Na-2H]-	336.021666	170.7
[M]+	315.04645142	185.4
[M]-	315.04754858	185.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe