CID 86522

17183-08-3

Structural Information

Molecular Formula
C15H14ClNO3
SMILES
CC1=C(C=CC=C1Cl)N2C(=O)C3C4CCC(C3C2=O)O4
InChI
InChI=1S/C15H14ClNO3/c1-7-8(16)3-2-4-9(7)17-14(18)12-10-5-6-11(20-10)13(12)15(17)19/h2-4,10-13H,5-6H2,1H3
InChIKey
SNJJHUHEFRRONN-UHFFFAOYSA-N
Compound name
2-(3-chloro-2-methylphenyl)-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

1
Patents

291.06622 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07350 161.0
[M+Na]+ 314.05544 172.7
[M+NH4]+ 309.10004 170.1
[M+K]+ 330.02938 172.1
[M-H]- 290.05894 164.0
[M+Na-2H]- 312.04089 161.5
[M]+ 291.06567 163.7
[M]- 291.06677 163.7
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