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]+ 198.05496 142.6
[M+Na]+ 220.03690 154.8
[M-H]- 196.04040 146.2
[M+NH4]+ 215.08150 160.1
[M+K]+ 236.01084 148.9
[M+H-H2O]+ 180.04494 129.5
[M+HCOO]- 242.04588 160.5
[M+CH3COO]- 256.06153 190.9
[M+Na-2H]- 218.02235 144.9
[M]+ 197.04713 137.1
[M]- 197.04823 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