CID 71755931

1394040-24-4

Structural Information

Molecular Formula
C9H5NO2S
SMILES
C1=CC2=C(C=CS2(=O)=O)C=C1C#N
InChI
InChI=1S/C9H5NO2S/c10-6-7-1-2-9-8(5-7)3-4-13(9,11)12/h1-5H
InChIKey
YXJNIKPFEFOXKV-UHFFFAOYSA-N
Compound name
1,1-dioxo-1-benzothiophene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.0041 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.01138 145.3
[M+Na]+ 213.99332 160.4
[M-H]- 189.99682 151.2
[M+NH4]+ 209.03792 168.5
[M+K]+ 229.96726 154.6
[M+H-H2O]+ 174.00136 134.8
[M+HCOO]- 236.00230 162.7
[M+CH3COO]- 250.01795 159.1
[M+Na-2H]- 211.97877 150.3
[M]+ 191.00355 144.6
[M]- 191.00465 144.6
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.