CID 284330

Nsc140141

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CC1=CC=CC=C1N2C(CS(=O)(=O)O2)(C#N)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O3S/c1-13-7-5-6-10-15(13)18-16(11-17,12-22(19,20)21-18)14-8-3-2-4-9-14/h2-10H,12H2,1H3
InChIKey
BEYQPFIHAXBSIA-UHFFFAOYSA-N
Compound name
5-(2-methylphenyl)-2,2-dioxo-4-phenyl-1,2,5-oxathiazolidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0725 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.079776 174.7
[M+Na]+ 337.061718 188.3
[M-H]- 313.065224 183.2
[M+NH4]+ 332.106323 191.1
[M+K]+ 353.035658 181.9
[M+H-H2O]+ 297.069760 161.2
[M+HCOO]- 359.070701 188.5
[M+CH3COO]- 373.086351 185.7
[M+Na-2H]- 335.047166 177.4
[M]+ 314.07195142 172.8
[M]- 314.07304858 172.8
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.