CID 357012

Nsc614581

Structural Information

Molecular Formula
C13H9NO4
SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C(=O)C=CO3)N
InChI
InChI=1S/C13H9NO4/c1-6-7-4-8-9(15)2-3-17-10(8)5-11(7)18-13(16)12(6)14/h2-5H,14H2,1H3
InChIKey
RIYYRGPPJMICSD-UHFFFAOYSA-N
Compound name
3-amino-4-methylpyrano[3,2-g]chromene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.05316 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06044 148.5
[M+Na]+ 266.04238 162.3
[M-H]- 242.04588 157.0
[M+NH4]+ 261.08698 165.9
[M+K]+ 282.01632 160.8
[M+H-H2O]+ 226.05042 141.7
[M+HCOO]- 288.05136 172.3
[M+CH3COO]- 302.06701 163.7
[M+Na-2H]- 264.02783 159.0
[M]+ 243.05261 154.8
[M]- 243.05371 154.8
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.