CID 739539

4-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H6N2O2
SMILES
C1=CC(=CC=C1C#N)N2C(=O)C=CC2=O
InChI
InChI=1S/C11H6N2O2/c12-7-8-1-3-9(4-2-8)13-10(14)5-6-11(13)15/h1-6H
InChIKey
PRXNTCCKSPNEFB-UHFFFAOYSA-N
Compound name
4-(2,5-dioxopyrrol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

198.04292 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.050196 142.1
[M+Na]+ 221.032138 154.1
[M-H]- 197.035644 146.9
[M+NH4]+ 216.076743 159.7
[M+K]+ 237.006078 149.2
[M+H-H2O]+ 181.040180 128.4
[M+HCOO]- 243.041121 162.4
[M+CH3COO]- 257.056771 194.9
[M+Na-2H]- 219.017586 145.6
[M]+ 198.04237142 137.2
[M]- 198.04346858 137.2
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