CID 239728

52188-12-2

Structural Information

Molecular Formula
C9H6N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CC#N
InChI
InChI=1S/C9H6N2O3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,6H2
InChIKey
XOOUGZKBOROESV-UHFFFAOYSA-N
Compound name
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

222.00992 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01720 141.1
[M+Na]+ 244.99914 152.4
[M+NH4]+ 240.04374 146.6
[M+K]+ 260.97308 142.3
[M-H]- 221.00264 134.2
[M+Na-2H]- 242.98459 144.1
[M]+ 222.00937 140.3
[M]- 222.01047 140.3
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