CID 10214393

209395-32-4

Structural Information

Molecular Formula
C7H5NO2
SMILES
C#CCN1C(=O)C=CC1=O
InChI
InChI=1S/C7H5NO2/c1-2-5-8-6(9)3-4-7(8)10/h1,3-4H,5H2
InChIKey
OBYJFWVFCFYKNY-UHFFFAOYSA-N
Compound name
1-prop-2-ynylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

303
Patents

135.03203 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.039306 123.6
[M+Na]+ 158.021248 135.4
[M-H]- 134.024754 124.8
[M+NH4]+ 153.065853 143.5
[M+K]+ 173.995188 132.3
[M+H-H2O]+ 118.029290 111.8
[M+HCOO]- 180.030231 141.8
[M+CH3COO]- 194.045881 180.4
[M+Na-2H]- 156.006696 127.5
[M]+ 135.03148142 118.7
[M]- 135.03257858 118.7
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