CID 89373

20711-84-6

Structural Information

Molecular Formula
C14H12ClNO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C14H12ClNO3/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-4,9-12H,5-6H2
InChIKey
DJVBBLAMBGWOCZ-UHFFFAOYSA-N
Compound name
2-(2-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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.