CID 35946

31846-49-8

Structural Information

Molecular Formula
C11H9NO3S
SMILES
C#CCN1C(=O)C2=CC=CC=C2CS1(=O)=O
InChI
InChI=1S/C11H9NO3S/c1-2-7-12-11(13)10-6-4-3-5-9(10)8-16(12,14)15/h1,3-6H,7-8H2
InChIKey
PCUVRILJYXQWBX-UHFFFAOYSA-N
Compound name
2,2-dioxo-3-prop-2-ynyl-1H-2lambda6,3-benzothiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.03032 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.03760 151.7
[M+Na]+ 258.01954 164.9
[M-H]- 234.02304 154.3
[M+NH4]+ 253.06414 169.9
[M+K]+ 273.99348 158.6
[M+H-H2O]+ 218.02758 140.4
[M+HCOO]- 280.02852 162.2
[M+CH3COO]- 294.04417 194.5
[M+Na-2H]- 256.00499 155.4
[M]+ 235.02977 148.7
[M]- 235.03087 148.7
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.