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
10
Annotation Hits

139
References

50374
Patents

235.0667 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.073976 150.4
[M+Na]+ 258.055918 156.3
[M-H]- 234.059424 157.5
[M+NH4]+ 253.100523 166.8
[M+K]+ 274.029858 154.2
[M+H-H2O]+ 218.063960 143.3
[M+HCOO]- 280.064901 167.3
[M+CH3COO]- 294.080551 189.9
[M+Na-2H]- 256.041366 154.1
[M]+ 235.06615142 149.9
[M]- 235.06724858 149.9
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