CID 590710

3,4-diethyl-2-ethoxycarbonyl-5-methylpyrrole

Structural Information

Molecular Formula
C12H19NO2
SMILES
CCC1=C(NC(=C1CC)C(=O)OCC)C
InChI
InChI=1S/C12H19NO2/c1-5-9-8(4)13-11(10(9)6-2)12(14)15-7-3/h13H,5-7H2,1-4H3
InChIKey
YXAABSBFWADBRO-UHFFFAOYSA-N
Compound name
ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

209.14159 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.14887 148.9
[M+Na]+ 232.13081 157.4
[M-H]- 208.13431 150.2
[M+NH4]+ 227.17541 168.4
[M+K]+ 248.10475 154.8
[M+H-H2O]+ 192.13885 143.1
[M+HCOO]- 254.13979 170.0
[M+CH3COO]- 268.15544 187.2
[M+Na-2H]- 230.11626 149.4
[M]+ 209.14104 151.8
[M]- 209.14214 151.8
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