CID 67147666

189348-40-1

Structural Information

Molecular Formula
C13H14N2O2
SMILES
C1[C@@H]2[C@H](CN1)C(=O)N(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C13H14N2O2/c16-12-10-6-14-7-11(10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2/t10-,11+
InChIKey
LASIKWRVUBLQPO-PHIMTYICSA-N
Compound name
(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

230.10553 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 152.2
[M+Na]+ 253.094748 160.1
[M-H]- 229.098254 155.9
[M+NH4]+ 248.139353 171.3
[M+K]+ 269.068688 155.6
[M+H-H2O]+ 213.102790 145.0
[M+HCOO]- 275.103731 170.6
[M+CH3COO]- 289.119381 164.0
[M+Na-2H]- 251.080196 152.6
[M]+ 230.10498142 148.9
[M]- 230.10607858 148.9
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