CID 821993

74228-25-4

Structural Information

Molecular Formula
C11H6N2O2S
SMILES
C1C(=C(C#N)C#N)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C11H6N2O2S/c12-5-8(6-13)10-7-16(14,15)11-4-2-1-3-9(10)11/h1-4H,7H2
InChIKey
MIBIVAHVPBKGES-UHFFFAOYSA-N
Compound name
2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

230.015 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02228 165.6
[M+Na]+ 253.00422 173.5
[M+NH4]+ 248.04882 167.2
[M+K]+ 268.97816 162.4
[M-H]- 229.00772 155.2
[M+Na-2H]- 250.98967 164.9
[M]+ 230.01445 162.8
[M]- 230.01555 162.8
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.