CID 479482

1-(4-chloro-benzyl)-4-pyridin-4-yl-1h-pyrrole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C19H17ClN2O2
SMILES
CCOC(=O)C1=CN(C=C1C2=CC=NC=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O2/c1-2-24-19(23)18-13-22(11-14-3-5-16(20)6-4-14)12-17(18)15-7-9-21-10-8-15/h3-10,12-13H,2,11H2,1H3
InChIKey
VDBUPNSNUKYTQR-UHFFFAOYSA-N
Compound name
ethyl 1-[(4-chlorophenyl)methyl]-4-pyridin-4-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.09787 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10515 179.5
[M+Na]+ 363.08709 188.4
[M-H]- 339.09059 186.7
[M+NH4]+ 358.13169 192.6
[M+K]+ 379.06103 181.9
[M+H-H2O]+ 323.09513 169.6
[M+HCOO]- 385.09607 196.4
[M+CH3COO]- 399.11172 190.4
[M+Na-2H]- 361.07254 180.5
[M]+ 340.09732 184.1
[M]- 340.09842 184.1
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.