CID 54684672

37772-85-3

Structural Information

Molecular Formula
C6H7NO4
SMILES
COC(=O)C1=C(CNC1=O)O
InChI
InChI=1S/C6H7NO4/c1-11-6(10)4-3(8)2-7-5(4)9/h8H,2H2,1H3,(H,7,9)
InChIKey
DANTWGGJJYWTIA-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

157.0375 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.044776 128.9
[M+Na]+ 180.026718 137.5
[M-H]- 156.030224 129.0
[M+NH4]+ 175.071323 149.0
[M+K]+ 196.000658 136.2
[M+H-H2O]+ 140.034760 123.7
[M+HCOO]- 202.035701 149.6
[M+CH3COO]- 216.051351 169.1
[M+Na-2H]- 178.012166 131.8
[M]+ 157.03695142 128.0
[M]- 157.03804858 128.0
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