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]+ 176.03760 132.8
[M+Na]+ 198.01954 140.5
[M-H]- 174.02304 137.0
[M+NH4]+ 193.06414 151.7
[M+K]+ 213.99348 139.9
[M+H-H2O]+ 158.02758 127.3
[M+HCOO]- 220.02852 149.6
[M+CH3COO]- 234.04417 178.7
[M+Na-2H]- 196.00499 135.1
[M]+ 175.02977 132.7
[M]- 175.03087 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.