CID 470434

Ethyl 4-(4-chlorophenyl)-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
CCOC(=O)C1=CNC=C1C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClNO2/c1-2-17-13(16)12-8-15-7-11(12)9-3-5-10(14)6-4-9/h3-8,15H,2H2,1H3
InChIKey
RQSAOSHNBJFBJS-UHFFFAOYSA-N
Compound name
ethyl 4-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

249.05565 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 154.0
[M+Na]+ 272.04487 163.2
[M-H]- 248.04837 158.4
[M+NH4]+ 267.08947 172.0
[M+K]+ 288.01881 157.8
[M+H-H2O]+ 232.05291 147.5
[M+HCOO]- 294.05385 171.7
[M+CH3COO]- 308.06950 188.4
[M+Na-2H]- 270.03032 156.5
[M]+ 249.05510 156.4
[M]- 249.05620 156.4
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