CID 156897220

Ia-14069

Structural Information

Molecular Formula
C20H15ClF2O4
SMILES
CC(C)(C)OC(=O)C1=C(OC2=C(C1=O)C=CC(=C2)Cl)C3=C(C=CC(=C3)F)F
InChI
InChI=1S/C20H15ClF2O4/c1-20(2,3)27-19(25)16-17(24)12-6-4-10(21)8-15(12)26-18(16)13-9-11(22)5-7-14(13)23/h4-9H,1-3H3
InChIKey
FWIGHXSYEQALSL-UHFFFAOYSA-N
Compound name
tert-butyl 7-chloro-2-(2,5-difluorophenyl)-4-oxochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

392.06268 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06996 186.7
[M+Na]+ 415.05190 199.0
[M-H]- 391.05540 193.7
[M+NH4]+ 410.09650 199.6
[M+K]+ 431.02584 194.5
[M+H-H2O]+ 375.05994 177.9
[M+HCOO]- 437.06088 199.7
[M+CH3COO]- 451.07653 220.7
[M+Na-2H]- 413.03735 189.4
[M]+ 392.06213 193.0
[M]- 392.06323 193.0
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

patents stripe