CID 11084808

2,4-dimethyl 3-amino-1h-pyrrole-2,4-dicarboxylate

Structural Information

Molecular Formula
C8H10N2O4
SMILES
COC(=O)C1=CNC(=C1N)C(=O)OC
InChI
InChI=1S/C8H10N2O4/c1-13-7(11)4-3-10-6(5(4)9)8(12)14-2/h3,10H,9H2,1-2H3
InChIKey
VFKYODDQOZLTQL-UHFFFAOYSA-N
Compound name
dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

198.06406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.071336 140.4
[M+Na]+ 221.053278 148.5
[M-H]- 197.056784 141.7
[M+NH4]+ 216.097883 159.1
[M+K]+ 237.027218 147.6
[M+H-H2O]+ 181.061320 134.3
[M+HCOO]- 243.062261 162.9
[M+CH3COO]- 257.077911 182.0
[M+Na-2H]- 219.038726 141.9
[M]+ 198.06351142 141.1
[M]- 198.06460858 141.1
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