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

96
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 173.8
[M+Na]+ 253.00422 187.0
[M-H]- 229.00772 179.1
[M+NH4]+ 248.04882 189.6
[M+K]+ 268.97816 179.7
[M+H-H2O]+ 213.01226 159.9
[M+HCOO]- 275.01320 182.5
[M+CH3COO]- 289.02885 216.4
[M+Na-2H]- 250.98967 173.6
[M]+ 230.01445 167.4
[M]- 230.01555 167.4
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.