CID 499968

3-[amino(3,5-diaminopyrazol-4-ylidene)methyl]-2-imino-5-methoxy-8-methylpyrano[3,2-g]chromen-6-one

Structural Information

Molecular Formula
C18H16N6O4
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=C(C(=N)O3)C(=N)C4=C(NN=C4N)N
InChI
InChI=1S/C18H16N6O4/c1-6-3-9(25)12-11(27-6)5-10-7(15(12)26-2)4-8(18(22)28-10)14(19)13-16(20)23-24-17(13)21/h3-5,19,22H,1-2H3,(H5,20,21,23,24)
InChIKey
PQWGSWPIXKOWIO-UHFFFAOYSA-N
Compound name
3-(3,5-diamino-1H-pyrazole-4-carboximidoyl)-2-imino-5-methoxy-8-methylpyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1233 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13058 193.9
[M+Na]+ 403.11252 205.5
[M-H]- 379.11602 201.8
[M+NH4]+ 398.15712 202.6
[M+K]+ 419.08646 201.5
[M+H-H2O]+ 363.12056 184.8
[M+HCOO]- 425.12150 215.0
[M+CH3COO]- 439.13715 204.2
[M+Na-2H]- 401.09797 197.8
[M]+ 380.12275 196.5
[M]- 380.12385 196.5
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.