CID 56086

90619-35-5

Structural Information

Molecular Formula
C22H29N3O2
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCCN3C(=O)C4CC=CCC4C3=O
InChI
InChI=1S/C22H29N3O2/c1-17-7-2-5-10-20(17)24-15-13-23(14-16-24)11-6-12-25-21(26)18-8-3-4-9-19(18)22(25)27/h2-5,7,10,18-19H,6,8-9,11-16H2,1H3
InChIKey
HQEJDUXSYIFXRT-UHFFFAOYSA-N
Compound name
2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

367.22598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.23326 193.9
[M+Na]+ 390.21520 198.1
[M-H]- 366.21870 198.7
[M+NH4]+ 385.25980 204.2
[M+K]+ 406.18914 191.7
[M+H-H2O]+ 350.22324 182.3
[M+HCOO]- 412.22418 205.1
[M+CH3COO]- 426.23983 201.0
[M+Na-2H]- 388.20065 190.0
[M]+ 367.22543 188.6
[M]- 367.22653 188.6
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