CID 1550393

Nsc661958

Structural Information

Molecular Formula
C20H14N2O6
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/3\C(=O)N/C(=C\C4=CC5=C(C=C4)OCO5)/C(=O)N3
InChI
InChI=1S/C20H14N2O6/c23-19-13(5-11-1-3-15-17(7-11)27-9-25-15)21-20(24)14(22-19)6-12-2-4-16-18(8-12)28-10-26-16/h1-8H,9-10H2,(H,21,24)(H,22,23)/b13-5-,14-6+
InChIKey
CDEAAFXXXDBRBZ-FUJGBLOQSA-N
Compound name
(3E,6Z)-3,6-bis(1,3-benzodioxol-5-ylmethylidene)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.08517 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09245 184.3
[M+Na]+ 401.07439 194.7
[M-H]- 377.07789 194.5
[M+NH4]+ 396.11899 192.0
[M+K]+ 417.04833 191.9
[M+H-H2O]+ 361.08243 177.6
[M+HCOO]- 423.08337 198.2
[M+CH3COO]- 437.09902 194.9
[M+Na-2H]- 399.05984 186.1
[M]+ 378.08462 186.8
[M]- 378.08572 186.8
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.