CID 6420354

Dtxsid301016293

Structural Information

Molecular Formula

C₁₅H₃₂O₃S

SMILES

CCCCCCCCCCCCOS(=O)OC(C)C

InChI

InChI=1S/C15H32O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-19(16)18-15(2)3/h15H,4-14H2,1-3H3

InChIKey

XIDCDJNCSIIMNH-UHFFFAOYSA-N

Compound name

dodecyl propan-2-yl sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 292.2072 Da
Monoisotopic Mass: 6.6
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]+	293.214476	174.6
[M+Na]+	315.196418	177.5
[M-H]-	291.199924	173.3
[M+NH4]+	310.241023	190.6
[M+K]+	331.170358	175.5
[M+H-H2O]+	275.204460	167.8
[M+HCOO]-	337.205401	188.8
[M+CH3COO]-	351.221051	204.6
[M+Na-2H]-	313.181866	171.3
[M]+	292.20665142	183.6
[M]-	292.20774858	183.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe