CID 1636464

2,6-diamino-4-(3-ethoxy-4-hydroxyphenyl)-4h-thiopyran-3,5-dicarbonitrile

Structural Information

Molecular Formula
C15H14N4O2S
SMILES
CCOC1=C(C=CC(=C1)C2C(=C(SC(=C2C#N)N)N)C#N)O
InChI
InChI=1S/C15H14N4O2S/c1-2-21-12-5-8(3-4-11(12)20)13-9(6-16)14(18)22-15(19)10(13)7-17/h3-5,13,20H,2,18-19H2,1H3
InChIKey
RZDQGBKPCARBEK-UHFFFAOYSA-N
Compound name
2,6-diamino-4-(3-ethoxy-4-hydroxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.08374 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09102 183.0
[M+Na]+ 337.07296 190.6
[M+NH4]+ 332.11756 183.0
[M+K]+ 353.04690 179.9
[M-H]- 313.07646 174.6
[M+Na-2H]- 335.05841 181.8
[M]+ 314.08319 180.7
[M]- 314.08429 180.7
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

No patent data available for this compound.