CID 135440630

Benzonitrile, 3,3'-(2,3,5,6-tetrahydro-3,6-dioxopyrrolo[3,4-c]pyrrole-1,4-diyl)bis-

Structural Information

Molecular Formula
C20H10N4O2
SMILES
C1=CC(=CC(=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=CC(=C4)C#N)C#N
InChI
InChI=1S/C20H10N4O2/c21-9-11-3-1-5-13(7-11)17-15-16(20(26)23-17)18(24-19(15)25)14-6-2-4-12(8-14)10-22/h1-8,23,26H
InChIKey
WAEJKWBHPKBKKZ-UHFFFAOYSA-N
Compound name
3-[4-(3-cyanophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

338.08038 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08766 190.2
[M+Na]+ 361.06960 202.4
[M-H]- 337.07310 192.6
[M+NH4]+ 356.11420 198.5
[M+K]+ 377.04354 191.6
[M+H-H2O]+ 321.07764 172.4
[M+HCOO]- 383.07858 199.3
[M+CH3COO]- 397.09423 195.1
[M+Na-2H]- 359.05505 186.9
[M]+ 338.07983 181.4
[M]- 338.08093 181.4
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