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]+ 268.10021 154.9
[M+Na]+ 290.08215 164.4
[M-H]- 266.08565 163.0
[M+NH4]+ 285.12675 176.3
[M+K]+ 306.05609 162.1
[M+H-H2O]+ 250.09019 150.0
[M+HCOO]- 312.09113 175.1
[M+CH3COO]- 326.10678 194.0
[M+Na-2H]- 288.06760 160.3
[M]+ 267.09238 159.8
[M]- 267.09348 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.