CID 69048931

Carboxin tp4

Structural Information

Molecular Formula
C6H9NO4S
SMILES
CC1=C(S(=O)(=O)CCO1)C(=O)N
InChI
InChI=1S/C6H9NO4S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H2,7,8)
InChIKey
LYPCWEPENPCCLY-UHFFFAOYSA-N
Compound name
6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

9
Patents

191.02522 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.032496 133.4
[M+Na]+ 214.014438 142.0
[M-H]- 190.017944 137.8
[M+NH4]+ 209.059043 153.6
[M+K]+ 229.988378 141.7
[M+H-H2O]+ 174.022480 128.9
[M+HCOO]- 236.023421 150.5
[M+CH3COO]- 250.039071 179.7
[M+Na-2H]- 211.999886 137.6
[M]+ 191.02467142 134.5
[M]- 191.02576858 134.5
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