CID 13011165

Carboxin m5/m7, diastereomers

Structural Information

Molecular Formula
C12H15NO3S
SMILES
CC1(C(SCCO1)C(=O)NC2=CC=CC=C2)O
InChI
InChI=1S/C12H15NO3S/c1-12(15)10(17-8-7-16-12)11(14)13-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,14)
InChIKey
XZFOONIAQUMBDF-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

253.07727 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08455 154.6
[M+Na]+ 276.06649 159.7
[M-H]- 252.06999 160.1
[M+NH4]+ 271.11109 171.4
[M+K]+ 292.04043 157.8
[M+H-H2O]+ 236.07453 148.4
[M+HCOO]- 298.07547 168.8
[M+CH3COO]- 312.09112 189.5
[M+Na-2H]- 274.05194 158.6
[M]+ 253.07672 152.7
[M]- 253.07782 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.