CID 158651

1h-isoindole-1,3(2h)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-

Structural Information

Molecular Formula
C14H11ClFNO3
SMILES
C1CCC2=C(C1)C(=O)N(C2=O)C3=CC(=C(C=C3F)Cl)O
InChI
InChI=1S/C14H11ClFNO3/c15-9-5-10(16)11(6-12(9)18)17-13(19)7-3-1-2-4-8(7)14(17)20/h5-6,18H,1-4H2
InChIKey
CGWJDVCUCCBSNL-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

295.04114 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04842 162.4
[M+Na]+ 318.03036 173.5
[M-H]- 294.03386 166.8
[M+NH4]+ 313.07496 180.1
[M+K]+ 334.00430 167.1
[M+H-H2O]+ 278.03840 155.7
[M+HCOO]- 340.03934 175.5
[M+CH3COO]- 354.05499 198.9
[M+Na-2H]- 316.01581 162.3
[M]+ 295.04059 161.8
[M]- 295.04169 161.8
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

patents stripe