CID 56090

90619-38-8

Structural Information

Molecular Formula
C21H26ClN3O2
SMILES
C1CN(CCN1CCCN2C(=O)C3CC=CCC3C2=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H26ClN3O2/c22-18-8-3-4-9-19(18)24-14-12-23(13-15-24)10-5-11-25-20(26)16-6-1-2-7-17(16)21(25)27/h1-4,8-9,16-17H,5-7,10-15H2
InChIKey
HDEXTNRSNUZHBQ-UHFFFAOYSA-N
Compound name
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.17136 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17864 196.9
[M+Na]+ 410.16058 202.3
[M-H]- 386.16408 201.6
[M+NH4]+ 405.20518 207.3
[M+K]+ 426.13452 194.7
[M+H-H2O]+ 370.16862 185.4
[M+HCOO]- 432.16956 203.8
[M+CH3COO]- 446.18521 204.0
[M+Na-2H]- 408.14603 192.9
[M]+ 387.17081 193.4
[M]- 387.17191 193.4
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.