CID 118463

Ethyl 5-(4-chlorobenzoyl)-1,4-dimethyl-1h-pyrrole-2-acetate

Structural Information

Molecular Formula
C17H18ClNO3
SMILES
CCOC(=O)CC1=CC(=C(N1C)C(=O)C2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C17H18ClNO3/c1-4-22-15(20)10-14-9-11(2)16(19(14)3)17(21)12-5-7-13(18)8-6-12/h5-9H,4,10H2,1-3H3
InChIKey
AGKFMUXEONTGAH-UHFFFAOYSA-N
Compound name
ethyl 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

319.09753 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.104806 172.4
[M+Na]+ 342.086748 182.0
[M-H]- 318.090254 178.5
[M+NH4]+ 337.131353 188.6
[M+K]+ 358.060688 177.1
[M+H-H2O]+ 302.094790 165.6
[M+HCOO]- 364.095731 189.7
[M+CH3COO]- 378.111381 207.3
[M+Na-2H]- 340.072196 170.9
[M]+ 319.09698142 179.2
[M]- 319.09807858 179.2
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

patents stripe