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

407
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

literature stripe

Patent stripe

patents stripe