CID 478591

An-068/12260005

Structural Information

Molecular Formula
C13H17NO3S
SMILES
CC1(C(=CS(=O)(=O)O1)NCCC2=CC=CC=C2)C
InChI
InChI=1S/C13H17NO3S/c1-13(2)12(10-18(15,16)17-13)14-9-8-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3
InChIKey
DAVWPAMQZKYZQS-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2,2-dioxo-N-(2-phenylethyl)oxathiol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.09293 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.100206 154.9
[M+Na]+ 290.082148 164.4
[M-H]- 266.085654 163.0
[M+NH4]+ 285.126753 176.3
[M+K]+ 306.056088 162.1
[M+H-H2O]+ 250.090190 150.0
[M+HCOO]- 312.091131 175.1
[M+CH3COO]- 326.106781 194.0
[M+Na-2H]- 288.067596 160.3
[M]+ 267.09238142 159.8
[M]- 267.09347858 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.