CID 366008

Nsc634181

Structural Information

Molecular Formula
C12H7NO2
SMILES
C#CC1=CC=CC=C1N2C(=O)C=CC2=O
InChI
InChI=1S/C12H7NO2/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12(13)15/h1,3-8H
InChIKey
BOSCEOCMYDRQOJ-UHFFFAOYSA-N
Compound name
1-(2-ethynylphenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

197.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.054956 142.6
[M+Na]+ 220.036898 154.8
[M-H]- 196.040404 146.2
[M+NH4]+ 215.081503 160.1
[M+K]+ 236.010838 148.9
[M+H-H2O]+ 180.044940 129.5
[M+HCOO]- 242.045881 160.5
[M+CH3COO]- 256.061531 190.9
[M+Na-2H]- 218.022346 144.9
[M]+ 197.04713142 137.1
[M]- 197.04822858 137.1
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