CID 2854357

2-(5-chloro-2-hydroxyphenyl)hexahydro-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C14H14ClNO3
SMILES
C1CCC2C(C1)C(=O)N(C2=O)C3=C(C=CC(=C3)Cl)O
InChI
InChI=1S/C14H14ClNO3/c15-8-5-6-12(17)11(7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h5-7,9-10,17H,1-4H2
InChIKey
CJLBXVJNOYPCJF-UHFFFAOYSA-N
Compound name
2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.06622 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07350 161.6
[M+Na]+ 302.05544 170.7
[M-H]- 278.05894 166.6
[M+NH4]+ 297.10004 179.6
[M+K]+ 318.02938 164.9
[M+H-H2O]+ 262.06348 155.5
[M+HCOO]- 324.06442 174.2
[M+CH3COO]- 338.08007 195.3
[M+Na-2H]- 300.04089 161.7
[M]+ 279.06567 160.1
[M]- 279.06677 160.1
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.