CID 53384388

1-bromo-3-benzyloxy-2-propanol

Structural Information

Molecular Formula

C₁₀H₁₃BrO₂

SMILES

C1=CC=C(C=C1)COCC(CBr)O

InChI

InChI=1S/C10H13BrO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2

InChIKey

VWASIEISPISOIQ-UHFFFAOYSA-N

Compound name

1-bromo-3-phenylmethoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 244.00989 Da
Monoisotopic Mass: 1.7
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]+	245.017166	147.5
[M+Na]+	266.999108	156.8
[M-H]-	243.002614	152.0
[M+NH4]+	262.043713	167.7
[M+K]+	282.973048	146.1
[M+H-H2O]+	227.007150	147.4
[M+HCOO]-	289.008091	167.1
[M+CH3COO]-	303.023741	186.8
[M+Na-2H]-	264.984556	154.2
[M]+	244.00934142	166.6
[M]-	244.01043858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe