CID 3005829

3-(aminothioxomethyl)-5-methoxy-8-methylpyrano[3,2-g]chromene-2,6-dione

Structural Information

Molecular Formula
C15H11NO5S
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C(=S)N
InChI
InChI=1S/C15H11NO5S/c1-6-3-9(17)12-11(20-6)5-10-7(13(12)19-2)4-8(14(16)22)15(18)21-10/h3-5H,1-2H3,(H2,16,22)
InChIKey
HDWBKZMACICSTR-UHFFFAOYSA-N
Compound name
5-methoxy-8-methyl-2,6-dioxopyrano[3,2-g]chromene-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0358 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04308 167.6
[M+Na]+ 340.02502 180.6
[M-H]- 316.02852 175.8
[M+NH4]+ 335.06962 182.3
[M+K]+ 355.99896 178.6
[M+H-H2O]+ 300.03306 160.7
[M+HCOO]- 362.03400 185.0
[M+CH3COO]- 376.04965 209.8
[M+Na-2H]- 338.01047 173.3
[M]+ 317.03525 177.1
[M]- 317.03635 177.1
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.