CID 370894

Nsc644630

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CC1COS(=O)N1C2=CC=CC=C2
InChI
InChI=1S/C9H11NO2S/c1-8-7-12-13(11)10(8)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey
VQRITPKKUNOGNR-UHFFFAOYSA-N
Compound name
4-methyl-3-phenyloxathiazolidine 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05106 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 138.8
[M+Na]+ 220.04028 148.4
[M-H]- 196.04378 145.7
[M+NH4]+ 215.08488 158.3
[M+K]+ 236.01422 146.9
[M+H-H2O]+ 180.04832 132.9
[M+HCOO]- 242.04926 156.5
[M+CH3COO]- 256.06491 152.9
[M+Na-2H]- 218.02573 141.2
[M]+ 197.05051 140.6
[M]- 197.05161 140.6
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.