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

8
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 148.8
[M+Na]+ 244.99914 163.2
[M-H]- 221.00264 153.0
[M+NH4]+ 240.04374 169.5
[M+K]+ 260.97308 158.1
[M+H-H2O]+ 205.00718 137.5
[M+HCOO]- 267.00812 164.0
[M+CH3COO]- 281.02377 195.4
[M+Na-2H]- 242.98459 152.7
[M]+ 222.00937 148.1
[M]- 222.01047 148.1
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