CID 21330

Oxycarboxin

Structural Information

Molecular Formula
C12H13NO4S
SMILES
CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey
AMEKQAFGQBKLKX-UHFFFAOYSA-N
Compound name
6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

14
References

32350
Patents

267.05652 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.063796 155.1
[M+Na]+ 290.045738 162.9
[M-H]- 266.049244 162.8
[M+NH4]+ 285.090343 172.3
[M+K]+ 306.019678 161.1
[M+H-H2O]+ 250.053780 148.7
[M+HCOO]- 312.054721 172.7
[M+CH3COO]- 326.070371 193.5
[M+Na-2H]- 288.031186 159.9
[M]+ 267.05597142 156.9
[M]- 267.05706858 156.9
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

patents stripe