CID 10954037

Carboxin tp3

Structural Information

Molecular Formula
C6H9NO3S
SMILES
CC1=C(S(=O)CCO1)C(=O)N
InChI
InChI=1S/C6H9NO3S/c1-4-5(6(7)8)11(9)3-2-10-4/h2-3H2,1H3,(H2,7,8)
InChIKey
WJYHAXPHUZTJKM-UHFFFAOYSA-N
Compound name
6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

175.03032 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.037596 132.8
[M+Na]+ 198.019538 140.5
[M-H]- 174.023044 137.0
[M+NH4]+ 193.064143 151.7
[M+K]+ 213.993478 139.9
[M+H-H2O]+ 158.027580 127.3
[M+HCOO]- 220.028521 149.6
[M+CH3COO]- 234.044171 178.7
[M+Na-2H]- 196.004986 135.1
[M]+ 175.02977142 132.7
[M]- 175.03086858 132.7
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

patents stripe