CID 227678

5063-96-7

Structural Information

Molecular Formula
C5H5NO3
SMILES
C1=CC(=O)N(C1=O)CO
InChI
InChI=1S/C5H5NO3/c7-3-6-4(8)1-2-5(6)9/h1-2,7H,3H2
InChIKey
BHPDNFUVYQFFNK-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1152
Patents

127.02694 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.03422 120.1
[M+Na]+ 150.01616 130.0
[M-H]- 126.01966 121.7
[M+NH4]+ 145.06076 142.3
[M+K]+ 165.99010 128.8
[M+H-H2O]+ 110.02420 115.1
[M+HCOO]- 172.02514 143.5
[M+CH3COO]- 186.04079 166.2
[M+Na-2H]- 148.00161 125.4
[M]+ 127.02639 120.1
[M]- 127.02749 120.1
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