CID 54702964

142689-09-6

Structural Information

Molecular Formula
C12H6ClF5O5
SMILES
C1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)Cl)C(C(F)(F)F)(F)F
InChI
InChI=1S/C12H6ClF5O5/c13-7-3-1-5(11(14,15)12(16,17)18)23-2-4(3)8(19)6(9(7)20)10(21)22/h2,5,20H,1H2,(H,21,22)
InChIKey
UOJVHJRJZXAHIU-UHFFFAOYSA-N
Compound name
5-chloro-6-hydroxy-8-oxo-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.9824 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.98968 165.8
[M+Na]+ 382.97162 176.8
[M-H]- 358.97512 162.9
[M+NH4]+ 378.01622 178.3
[M+K]+ 398.94556 172.7
[M+H-H2O]+ 342.97966 158.1
[M+HCOO]- 404.98060 170.0
[M+CH3COO]- 418.99625 207.5
[M+Na-2H]- 380.95707 168.5
[M]+ 359.98185 162.3
[M]- 359.98295 162.3
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.