CID 4154165

Ethyl 4-phenyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C13H13NO2
SMILES
CCOC(=O)C1=CNC=C1C2=CC=CC=C2
InChI
InChI=1S/C13H13NO2/c1-2-16-13(15)12-9-14-8-11(12)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
InChIKey
VNZGRYAVCWGZCT-UHFFFAOYSA-N
Compound name
ethyl 4-phenyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

215.09464 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 147.6
[M+Na]+ 238.08386 155.1
[M-H]- 214.08736 151.9
[M+NH4]+ 233.12846 165.8
[M+K]+ 254.05780 151.6
[M+H-H2O]+ 198.09190 140.4
[M+HCOO]- 260.09284 170.0
[M+CH3COO]- 274.10849 183.5
[M+Na-2H]- 236.06931 151.3
[M]+ 215.09409 147.6
[M]- 215.09519 147.6
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