CID 139595333

Carboxin m9

Structural Information

Molecular Formula
C12H15NO4S
SMILES
CC1(C(S(=O)CCO1)C(=O)NC2=CC=CC=C2)O
InChI
InChI=1S/C12H15NO4S/c1-12(15)10(18(16)8-7-17-12)11(14)13-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,14)
InChIKey
HWGDMMMKQAMZJJ-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methyl-4-oxo-N-phenyl-1,4-oxathiane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

269.07217 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 157.0
[M+Na]+ 292.06139 162.9
[M-H]- 268.06489 162.7
[M+NH4]+ 287.10599 173.2
[M+K]+ 308.03533 161.1
[M+H-H2O]+ 252.06943 150.8
[M+HCOO]- 314.07037 171.4
[M+CH3COO]- 328.08602 192.2
[M+Na-2H]- 290.04684 160.5
[M]+ 269.07162 156.3
[M]- 269.07272 156.3
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

No patent data available for this compound.