CID 111015

Brn 4734574

Structural Information

Molecular Formula
C15H14ClNO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)CC4=CC=CC=C4Cl
InChI
InChI=1S/C15H14ClNO3/c16-9-4-2-1-3-8(9)7-17-14(18)12-10-5-6-11(20-10)13(12)15(17)19/h1-4,10-13H,5-7H2
InChIKey
FSOSXPREHGNBJD-UHFFFAOYSA-N
Compound name
2-[(2-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

3
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 168.0
[M+Na]+ 314.05544 178.4
[M-H]- 290.05894 175.0
[M+NH4]+ 309.10004 189.9
[M+K]+ 330.02938 173.9
[M+H-H2O]+ 274.06348 164.1
[M+HCOO]- 336.06442 181.9
[M+CH3COO]- 350.08007 180.5
[M+Na-2H]- 312.04089 166.5
[M]+ 291.06567 171.6
[M]- 291.06677 171.6
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