CID 99895

(3s-trans)-3-benzylhexahydropyrrolo(1,2-a)pyrazine-1,4-dione

Structural Information

Molecular Formula
C14H16N2O2
SMILES
C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3
InChI
InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)
InChIKey
QZBUWPVZSXDWSB-UHFFFAOYSA-N
Compound name
3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

258
Patents

244.12119 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.128466 156.3
[M+Na]+ 267.110408 162.9
[M-H]- 243.113914 159.2
[M+NH4]+ 262.155013 172.8
[M+K]+ 283.084348 157.9
[M+H-H2O]+ 227.118450 148.1
[M+HCOO]- 289.119391 172.1
[M+CH3COO]- 303.135041 166.8
[M+Na-2H]- 265.095856 157.9
[M]+ 244.12064142 150.9
[M]- 244.12173858 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe