CID 499967

[amino(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromen-3-yl)methylene]methane-1,1-dicarbonitrile

Structural Information

Molecular Formula
C18H12N4O4
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=C(C(=N)O3)C(=C(C#N)C#N)N
InChI
InChI=1S/C18H12N4O4/c1-8-3-12(23)15-14(25-8)5-13-10(17(15)24-2)4-11(18(22)26-13)16(21)9(6-19)7-20/h3-5,22H,21H2,1-2H3
InChIKey
KYZZZSSBMQYXEO-UHFFFAOYSA-N
Compound name
2-[amino-(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromen-3-yl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.08585 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09313 196.5
[M+Na]+ 371.07507 208.4
[M-H]- 347.07857 200.2
[M+NH4]+ 366.11967 203.8
[M+K]+ 387.04901 202.9
[M+H-H2O]+ 331.08311 179.7
[M+HCOO]- 393.08405 206.5
[M+CH3COO]- 407.09970 239.6
[M+Na-2H]- 369.06052 196.3
[M]+ 348.08530 190.7
[M]- 348.08640 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.