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]+ 254.084546 154.6
[M+Na]+ 276.066488 159.7
[M-H]- 252.069994 160.1
[M+NH4]+ 271.111093 171.4
[M+K]+ 292.040428 157.8
[M+H-H2O]+ 236.074530 148.4
[M+HCOO]- 298.075471 168.8
[M+CH3COO]- 312.091121 189.5
[M+Na-2H]- 274.051936 158.6
[M]+ 253.07672142 152.7
[M]- 253.07781858 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.