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]+ 315.07978 174.7
[M+Na]+ 337.06172 188.3
[M-H]- 313.06522 183.2
[M+NH4]+ 332.10632 191.1
[M+K]+ 353.03566 181.9
[M+H-H2O]+ 297.06976 161.2
[M+HCOO]- 359.07070 188.5
[M+CH3COO]- 373.08635 185.7
[M+Na-2H]- 335.04717 177.4
[M]+ 314.07195 172.8
[M]- 314.07305 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.