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

81
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

literature stripe

Patent stripe

patents stripe