CID 499972

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

Structural Information

Molecular Formula
C18H11N3O5
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C(=C(C#N)C#N)N
InChI
InChI=1S/C18H11N3O5/c1-8-3-12(22)15-14(25-8)5-13-10(17(15)24-2)4-11(18(23)26-13)16(21)9(6-19)7-20/h3-5H,21H2,1-2H3
InChIKey
VXGAZMSOQJVIKQ-UHFFFAOYSA-N
Compound name
2-[amino-(5-methoxy-8-methyl-2,6-dioxopyrano[3,2-g]chromen-3-yl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0699 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07718 192.2
[M+Na]+ 372.05912 204.8
[M-H]- 348.06262 196.3
[M+NH4]+ 367.10372 199.9
[M+K]+ 388.03306 199.5
[M+H-H2O]+ 332.06716 175.6
[M+HCOO]- 394.06810 202.0
[M+CH3COO]- 408.08375 237.6
[M+Na-2H]- 370.04457 192.3
[M]+ 349.06935 187.9
[M]- 349.07045 187.9
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.