CID 216334

152264-48-7

Structural Information

Molecular Formula
C20H13ClN2O3
SMILES
C1=CC(=CN=C1)CN2C(=O)C3=C(C2=O)C=C(C=C3)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H13ClN2O3/c21-14-3-5-15(6-4-14)26-16-7-8-17-18(10-16)20(25)23(19(17)24)12-13-2-1-9-22-11-13/h1-11H,12H2
InChIKey
OXPQKWYAWFKMRG-UHFFFAOYSA-N
Compound name
5-(4-chlorophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

364.06146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06874 184.5
[M+Na]+ 387.05068 195.4
[M-H]- 363.05418 193.0
[M+NH4]+ 382.09528 197.6
[M+K]+ 403.02462 188.1
[M+H-H2O]+ 347.05872 174.4
[M+HCOO]- 409.05966 200.5
[M+CH3COO]- 423.07531 195.5
[M+Na-2H]- 385.03613 186.4
[M]+ 364.06091 188.9
[M]- 364.06201 188.9
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