CID 456866

4189-20-2

Structural Information

Molecular Formula
C8H11NO3
SMILES
CCOC(=O)C1=C(NC(=O)C1)C
InChI
InChI=1S/C8H11NO3/c1-3-12-8(11)6-4-7(10)9-5(6)2/h3-4H2,1-2H3,(H,9,10)
InChIKey
NVNAIVPPUAEZEB-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-2-oxo-1,3-dihydropyrrole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

169.0739 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.08118 134.6
[M+Na]+ 192.06312 143.0
[M-H]- 168.06662 135.8
[M+NH4]+ 187.10772 155.1
[M+K]+ 208.03706 141.6
[M+H-H2O]+ 152.07116 129.1
[M+HCOO]- 214.07210 156.0
[M+CH3COO]- 228.08775 175.5
[M+Na-2H]- 190.04857 137.0
[M]+ 169.07335 134.9
[M]- 169.07445 134.9
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