CID 371317

Nsc645391

Structural Information

Molecular Formula
C16H13ClO4
SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=O)C(=CO3)CCl)C)C
InChI
InChI=1S/C16H13ClO4/c1-7-8(2)16(19)21-15-9(3)14-12(4-11(7)15)13(18)10(5-17)6-20-14/h4,6H,5H2,1-3H3
InChIKey
KWEJDYVGJIICCR-UHFFFAOYSA-N
Compound name
7-(chloromethyl)-3,4,10-trimethylpyrano[3,2-g]chromene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.05023 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05751 163.6
[M+Na]+ 327.03945 179.5
[M-H]- 303.04295 172.7
[M+NH4]+ 322.08405 180.6
[M+K]+ 343.01339 176.4
[M+H-H2O]+ 287.04749 157.7
[M+HCOO]- 349.04843 181.4
[M+CH3COO]- 363.06408 206.9
[M+Na-2H]- 325.02490 171.3
[M]+ 304.04968 175.6
[M]- 304.05078 175.6
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.