CID 461154

121409-68-5

Structural Information

Molecular Formula
C18H21NO4
SMILES
CCN1C(=C(C(=C1CC2=CC=CC=C2)C(=O)OC)C(=O)OC)C
InChI
InChI=1S/C18H21NO4/c1-5-19-12(2)15(17(20)22-3)16(18(21)23-4)14(19)11-13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKey
CXTDYHPBVWCVAI-UHFFFAOYSA-N
Compound name
dimethyl 2-benzyl-1-ethyl-5-methylpyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 173.4
[M+Na]+ 338.13628 181.7
[M-H]- 314.13978 179.6
[M+NH4]+ 333.18088 188.9
[M+K]+ 354.11022 179.2
[M+H-H2O]+ 298.14432 165.8
[M+HCOO]- 360.14526 195.2
[M+CH3COO]- 374.16091 208.1
[M+Na-2H]- 336.12173 172.0
[M]+ 315.14651 179.8
[M]- 315.14761 179.8
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

No patent data available for this compound.