CID 1514450

172739-04-7

Structural Information

Molecular Formula
C13H18N2
SMILES
C1[C@@H]2CN(C[C@@H]2CN1)CC3=CC=CC=C3
InChI
InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2/t12-,13+
InChIKey
AOBSJQWEYXEPBK-BETUJISGSA-N
Compound name
(3aR,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

202.147 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.15428 147.6
[M+Na]+ 225.13622 153.3
[M-H]- 201.13972 150.4
[M+NH4]+ 220.18082 167.5
[M+K]+ 241.11016 149.1
[M+H-H2O]+ 185.14426 139.7
[M+HCOO]- 247.14520 165.3
[M+CH3COO]- 261.16085 158.8
[M+Na-2H]- 223.12167 149.2
[M]+ 202.14645 142.0
[M]- 202.14755 142.0
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