CID 20040754

2,5-bis(2-hydroxyethoxy)-7,7,8,8-tetracyanoquinodimethane

Structural Information

Molecular Formula
C16H12N4O4
SMILES
C1=C(C(=C(C#N)C#N)C=C(C1=C(C#N)C#N)OCCO)OCCO
InChI
InChI=1S/C16H12N4O4/c17-7-11(8-18)13-6-16(24-4-2-22)14(12(9-19)10-20)5-15(13)23-3-1-21/h5-6,21-22H,1-4H2
InChIKey
PEBRIGBNSYOMPV-UHFFFAOYSA-N
Compound name
2-[4-(dicyanomethylidene)-2,5-bis(2-hydroxyethoxy)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

313
Patents

324.08585 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09313 170.3
[M+Na]+ 347.07507 174.8
[M-H]- 323.07857 173.6
[M+NH4]+ 342.11967 173.1
[M+K]+ 363.04901 173.0
[M+H-H2O]+ 307.08311 162.1
[M+HCOO]- 369.08405 171.2
[M+CH3COO]- 383.09970 249.2
[M+Na-2H]- 345.06052 166.7
[M]+ 324.08530 165.2
[M]- 324.08640 165.2
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.