CID 5142464

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

Structural Information

Molecular Formula
C12H11NO2
SMILES
COC(=O)C1=CNC=C1C2=CC=CC=C2
InChI
InChI=1S/C12H11NO2/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9/h2-8,13H,1H3
InChIKey
IQUXHEPTOZFPQJ-UHFFFAOYSA-N
Compound name
methyl 4-phenyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

201.07898 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 143.0
[M+Na]+ 224.068198 150.9
[M-H]- 200.071704 147.4
[M+NH4]+ 219.112803 161.7
[M+K]+ 240.042138 147.6
[M+H-H2O]+ 184.076240 135.9
[M+HCOO]- 246.077181 165.7
[M+CH3COO]- 260.092831 180.5
[M+Na-2H]- 222.053646 147.2
[M]+ 201.07843142 142.6
[M]- 201.07952858 142.6
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