CID 3072486

142689-04-1

Structural Information

Molecular Formula
C12H10ClF3O5
SMILES
CC1C(C2=C(CO1)C(=C(C(=C2Cl)O)C(=O)O)O)C(F)(F)F
InChI
InChI=1S/C12H10ClF3O5/c1-3-7(12(14,15)16)5-4(2-21-3)9(17)6(11(19)20)10(18)8(5)13/h3,7,17-18H,2H2,1H3,(H,19,20)
InChIKey
QUPKMBKINJJUIW-UHFFFAOYSA-N
Compound name
5-chloro-6,8-dihydroxy-3-methyl-4-(trifluoromethyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.01688 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.02416 162.3
[M+Na]+ 349.00610 173.1
[M-H]- 325.00960 160.7
[M+NH4]+ 344.05070 176.1
[M+K]+ 364.98004 169.2
[M+H-H2O]+ 309.01414 156.4
[M+HCOO]- 371.01508 168.4
[M+CH3COO]- 385.03073 201.3
[M+Na-2H]- 346.99155 163.8
[M]+ 326.01633 161.1
[M]- 326.01743 161.1
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.