CID 461174

106762-00-9

Structural Information

Molecular Formula
C15H15NO4
SMILES
COC(=O)C1=CNC(=C1C(=O)OC)CC2=CC=CC=C2
InChI
InChI=1S/C15H15NO4/c1-19-14(17)11-9-16-12(13(11)15(18)20-2)8-10-6-4-3-5-7-10/h3-7,9,16H,8H2,1-2H3
InChIKey
AEAFZYSWXRLHST-UHFFFAOYSA-N
Compound name
dimethyl 2-benzyl-1H-pyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.1001 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10738 161.5
[M+Na]+ 296.08932 168.8
[M-H]- 272.09282 166.0
[M+NH4]+ 291.13392 177.4
[M+K]+ 312.06326 166.0
[M+H-H2O]+ 256.09736 154.0
[M+HCOO]- 318.09830 182.8
[M+CH3COO]- 332.11395 194.2
[M+Na-2H]- 294.07477 162.4
[M]+ 273.09955 164.1
[M]- 273.10065 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.