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 168.1
[M+Na]+ 314.05544 179.4
[M-H]- 290.05894 175.5
[M+NH4]+ 309.10004 190.4
[M+K]+ 330.02938 174.9
[M+H-H2O]+ 274.06348 164.7
[M+HCOO]- 336.06442 182.0
[M+CH3COO]- 350.08007 181.0
[M+Na-2H]- 312.04089 166.0
[M]+ 291.06567 172.1
[M]- 291.06677 172.1
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

patents stripe