CID 118464

33369-43-6

Structural Information

Molecular Formula
C18H20ClNO3
SMILES
CCOC(=O)C(C)C1=CC(=C(N1C)C(=O)C2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C18H20ClNO3/c1-5-23-18(22)12(3)15-10-11(2)16(20(15)4)17(21)13-6-8-14(19)9-7-13/h6-10,12H,5H2,1-4H3
InChIKey
GYRBPBBVYDCYPC-UHFFFAOYSA-N
Compound name
ethyl 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

333.11316 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.120436 176.2
[M+Na]+ 356.102378 185.1
[M-H]- 332.105884 182.3
[M+NH4]+ 351.146983 191.8
[M+K]+ 372.076318 180.6
[M+H-H2O]+ 316.110420 169.5
[M+HCOO]- 378.111361 192.3
[M+CH3COO]- 392.127011 211.2
[M+Na-2H]- 354.087826 173.1
[M]+ 333.11261142 182.8
[M]- 333.11370858 182.8
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