CID 382130

Nsc669576

Structural Information

Molecular Formula
C14H16N2O4
SMILES
C1CC2C(=O)NC(C(=O)N2C1)CC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C14H16N2O4/c17-11-4-3-8(7-12(11)18)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,17-18H,1-2,5-6H2,(H,15,19)
InChIKey
QSFBICASXGBTSB-UHFFFAOYSA-N
Compound name
3-[(3,4-dihydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.111 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11828 162.9
[M+Na]+ 299.10022 170.1
[M-H]- 275.10372 163.9
[M+NH4]+ 294.14482 177.2
[M+K]+ 315.07416 164.8
[M+H-H2O]+ 259.10826 155.8
[M+HCOO]- 321.10920 175.9
[M+CH3COO]- 335.12485 192.2
[M+Na-2H]- 297.08567 162.7
[M]+ 276.11045 157.8
[M]- 276.11155 157.8
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.