CID 212477

2-phenethyl sulfite

Structural Information

Molecular Formula

C₁₆H₁₈O₃S

SMILES

C1=CC=C(C=C1)CCOS(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C16H18O3S/c17-20(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2

InChIKey

JXTJPLKXVAGMIW-UHFFFAOYSA-N

Compound name

bis(2-phenylethyl) sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 290.09766 Da
Monoisotopic Mass: 4.1
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]+	291.10494	165.9
[M+Na]+	313.08688	171.7
[M-H]-	289.09038	172.0
[M+NH4]+	308.13148	181.4
[M+K]+	329.06082	167.9
[M+H-H2O]+	273.09492	157.8
[M+HCOO]-	335.09586	184.4
[M+CH3COO]-	349.11151	197.9
[M+Na-2H]-	311.07233	168.8
[M]+	290.09711	170.8
[M]-	290.09821	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe