CID 6472067

Methyl 4-(1-methyl-1h-pyrrol-2-yl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C10H11NO4
SMILES
CN1C=CC=C1C(=O)CC(=O)C(=O)OC
InChI
InChI=1S/C10H11NO4/c1-11-5-3-4-7(11)8(12)6-9(13)10(14)15-2/h3-5H,6H2,1-2H3
InChIKey
VUQQWMLOBDJKKW-UHFFFAOYSA-N
Compound name
methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

209.0688 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 143.4
[M+Na]+ 232.058018 151.1
[M-H]- 208.061524 146.0
[M+NH4]+ 227.102623 162.4
[M+K]+ 248.031958 150.8
[M+H-H2O]+ 192.066060 137.1
[M+HCOO]- 254.067001 165.6
[M+CH3COO]- 268.082651 185.6
[M+Na-2H]- 230.043466 144.6
[M]+ 209.06825142 146.9
[M]- 209.06934858 146.9
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