CID 683758

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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

patents stripe