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]+ 315.091016 186.2
[M+Na]+ 337.072958 196.2
[M-H]- 313.076464 190.5
[M+NH4]+ 332.117563 195.4
[M+K]+ 353.046898 191.7
[M+H-H2O]+ 297.081000 171.0
[M+HCOO]- 359.081941 193.9
[M+CH3COO]- 373.097591 232.2
[M+Na-2H]- 335.058406 182.8
[M]+ 314.08319142 177.8
[M]- 314.08428858 177.8
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.