CID 496143

Nsc680444

Structural Information

Molecular Formula
C18H19ClO5
SMILES
CC1C(OC2=CC(=C3C(=CC(=O)OC3=C2C1=O)CCl)OC(C)C)C
InChI
InChI=1S/C18H19ClO5/c1-8(2)22-12-6-13-16(17(21)9(3)10(4)23-13)18-15(12)11(7-19)5-14(20)24-18/h5-6,8-10H,7H2,1-4H3
InChIKey
WJKTXKIBPCQYEA-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-8,9-dimethyl-5-propan-2-yloxy-8,9-dihydropyrano[2,3-h]chromene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0921 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09938 177.6
[M+Na]+ 373.08132 189.0
[M-H]- 349.08482 185.1
[M+NH4]+ 368.12592 192.2
[M+K]+ 389.05526 187.0
[M+H-H2O]+ 333.08936 171.6
[M+HCOO]- 395.09030 189.6
[M+CH3COO]- 409.10595 216.9
[M+Na-2H]- 371.06677 180.6
[M]+ 350.09155 186.8
[M]- 350.09265 186.8
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.