CID 105447455

2418730-61-5

Structural Information

Molecular Formula

C₇H₁₅NO₃S

SMILES

C1CS(=O)(=O)CCC1(CN)CO

InChI

InChI=1S/C7H15NO3S/c8-5-7(6-9)1-3-12(10,11)4-2-7/h9H,1-6,8H2

InChIKey

RFIICBFKCVSKRM-UHFFFAOYSA-N

Compound name

[4-(aminomethyl)-1,1-dioxothian-4-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.07727 Da
Monoisotopic Mass: -1.4
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]+	194.08455	138.9
[M+Na]+	216.06649	146.8
[M+NH4]+	211.11109	148.9
[M+K]+	232.04043	137.2
[M-H]-	192.06999	139.2
[M+Na-2H]-	214.05194	144.9
[M]+	193.07672	140.5
[M]-	193.07782	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.