CID 95941

1072-87-3

Structural Information

Molecular Formula
C5H5NO2
SMILES
CC1=CC(=O)NC1=O
InChI
InChI=1S/C5H5NO2/c1-3-2-4(7)6-5(3)8/h2H,1H3,(H,6,7,8)
InChIKey
ZLPORNPZJNRGCO-UHFFFAOYSA-N
Compound name
3-methylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10019
Patents

111.03203 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.03931 117.3
[M+Na]+ 134.02125 127.3
[M-H]- 110.02475 119.0
[M+NH4]+ 129.06585 140.2
[M+K]+ 149.99519 125.7
[M+H-H2O]+ 94.029290 112.5
[M+HCOO]- 156.03023 140.5
[M+CH3COO]- 170.04588 164.1
[M+Na-2H]- 132.00670 122.5
[M]+ 111.03148 115.9
[M]- 111.03258 115.9
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