CID 111017

Brn 4734494

Structural Information

Molecular Formula
C15H14ClNO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C15H14ClNO3/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(20-10)13(12)15(17)19/h1-4,10-13H,5-7H2
InChIKey
QVAJECHSUTYOLF-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-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

291.06622 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07350 161.2
[M+Na]+ 314.05544 172.6
[M+NH4]+ 309.10004 170.3
[M+K]+ 330.02938 171.7
[M-H]- 290.05894 164.2
[M+Na-2H]- 312.04089 161.9
[M]+ 291.06567 163.8
[M]- 291.06677 163.8
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.