CID 24358

1-ethenylpyrrole-2,5-dione

Structural Information

Molecular Formula
C6H5NO2
SMILES
C=CN1C(=O)C=CC1=O
InChI
InChI=1S/C6H5NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H,1H2
InChIKey
KZCSJWFLPQFDNW-UHFFFAOYSA-N
Compound name
1-ethenylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

618
Patents

123.03203 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.03931 119.5
[M+Na]+ 146.02125 129.8
[M-H]- 122.02475 122.4
[M+NH4]+ 141.06585 142.6
[M+K]+ 161.99519 128.3
[M+H-H2O]+ 106.02929 114.4
[M+HCOO]- 168.03023 144.1
[M+CH3COO]- 182.04588 168.9
[M+Na-2H]- 144.00670 124.8
[M]+ 123.03148 119.6
[M]- 123.03258 119.6
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