CID 21307

Carboxin

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey
GYSSRZJIHXQEHQ-UHFFFAOYSA-N
Compound name
6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

139
References

41078
Patents

235.0667 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 150.2
[M+Na]+ 258.05592 162.3
[M+NH4]+ 253.10052 159.2
[M+K]+ 274.02986 154.1
[M-H]- 234.05942 156.3
[M+Na-2H]- 256.04137 157.6
[M]+ 235.06615 154.1
[M]- 235.06725 154.1
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

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