CID 791502

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

Structural Information

Molecular Formula
C14H12N4OS
SMILES
COC1=CC=CC(=C1)C2C(=C(SC(=C2C#N)N)N)C#N
InChI
InChI=1S/C14H12N4OS/c1-19-9-4-2-3-8(5-9)12-10(6-15)13(17)20-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3
InChIKey
CQDHSRVZYTXLFP-UHFFFAOYSA-N
Compound name
2,6-diamino-4-(3-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

284.07318 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08046 181.0
[M+Na]+ 307.06240 191.3
[M-H]- 283.06590 186.0
[M+NH4]+ 302.10700 191.3
[M+K]+ 323.03634 186.6
[M+H-H2O]+ 267.07044 165.5
[M+HCOO]- 329.07138 189.7
[M+CH3COO]- 343.08703 229.5
[M+Na-2H]- 305.04785 178.5
[M]+ 284.07263 172.4
[M]- 284.07373 172.4
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

No patent data available for this compound.