CID 89374

2-(4-chlorophenyl)hexahydro-1h-4,7-epoxyisoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C14H12ClNO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C14H12ClNO3/c15-7-1-3-8(4-2-7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-4,9-12H,5-6H2
InChIKey
ZKMVVYWUWBYAMV-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

277.05057 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05785 163.3
[M+Na]+ 300.03979 174.1
[M-H]- 276.04329 170.5
[M+NH4]+ 295.08439 185.8
[M+K]+ 316.01373 169.8
[M+H-H2O]+ 260.04783 159.6
[M+HCOO]- 322.04877 177.5
[M+CH3COO]- 336.06442 176.3
[M+Na-2H]- 298.02524 162.3
[M]+ 277.05002 166.5
[M]- 277.05112 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe