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

591
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

literature stripe

Patent stripe

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