CID 111029

7741-91-5

Structural Information

Molecular Formula
C14H11Cl2NO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C14H11Cl2NO3/c15-6-1-2-8(7(16)5-6)17-13(18)11-9-3-4-10(20-9)12(11)14(17)19/h1-2,5,9-12H,3-4H2
InChIKey
ORAVWBRRSYFFCC-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-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

3
Patents

311.0116 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.01888 173.2
[M+Na]+ 334.00082 185.1
[M-H]- 310.00432 179.9
[M+NH4]+ 329.04542 194.9
[M+K]+ 349.97476 179.7
[M+H-H2O]+ 294.00886 169.9
[M+HCOO]- 356.00980 182.1
[M+CH3COO]- 370.02545 185.4
[M+Na-2H]- 331.98627 170.5
[M]+ 311.01105 177.7
[M]- 311.01215 177.7
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