CID 28749

Carboxin sulfoxide

Structural Information

Molecular Formula
C12H13NO3S
SMILES
CC1=C(S(=O)CCO1)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H13NO3S/c1-9-11(17(15)8-7-16-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey
UZXIHLNNJNITMJ-UHFFFAOYSA-N
Compound name
6-methyl-4-oxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2
References

12
Patents

251.06161 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06889 153.3
[M+Na]+ 274.05083 160.1
[M-H]- 250.05433 160.8
[M+NH4]+ 269.09543 169.2
[M+K]+ 290.02477 157.9
[M+H-H2O]+ 234.05887 146.2
[M+HCOO]- 296.05981 170.6
[M+CH3COO]- 310.07546 192.5
[M+Na-2H]- 272.03628 156.4
[M]+ 251.06106 153.9
[M]- 251.06216 153.9
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