CID 1788959

7-(heptafluoropropyl)-4,9-dimethoxy-5h-furo[3,2-g][1]benzopyran-5-one

Structural Information

Molecular Formula
C16H9F7O5
SMILES
COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H9F7O5/c1-25-10-6-3-4-27-11(6)13(26-2)12-9(10)7(24)5-8(28-12)14(17,18)15(19,20)16(21,22)23/h3-5H,1-2H3
InChIKey
IUJJLNFUGXXBAR-UHFFFAOYSA-N
Compound name
7-(1,1,2,2,3,3,3-heptafluoropropyl)-4,9-dimethoxyfuro[3,2-g]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.0338 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04108 186.1
[M+Na]+ 437.02302 200.0
[M-H]- 413.02652 185.9
[M+NH4]+ 432.06762 198.5
[M+K]+ 452.99696 198.1
[M+H-H2O]+ 397.03106 175.7
[M+HCOO]- 459.03200 196.8
[M+CH3COO]- 473.04765 223.1
[M+Na-2H]- 435.00847 192.4
[M]+ 414.03325 187.7
[M]- 414.03435 187.7
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.