CID 490097

Benzoic acid, 4-[4-(5-formyl-1-methyl-1h-pyrrol-3-yl)butoxy]-, ethyl ester

Structural Information

Molecular Formula
C19H23NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC2=CN(C(=C2)C=O)C
InChI
InChI=1S/C19H23NO4/c1-3-23-19(22)16-7-9-18(10-8-16)24-11-5-4-6-15-12-17(14-21)20(2)13-15/h7-10,12-14H,3-6,11H2,1-2H3
InChIKey
GPLXURYGVXHCHI-UHFFFAOYSA-N
Compound name
ethyl 4-[4-(5-formyl-1-methylpyrrol-3-yl)butoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.16272 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.169996 178.7
[M+Na]+ 352.151938 185.7
[M-H]- 328.155444 184.0
[M+NH4]+ 347.196543 193.2
[M+K]+ 368.125878 182.4
[M+H-H2O]+ 312.159980 170.2
[M+HCOO]- 374.160921 201.1
[M+CH3COO]- 388.176571 209.6
[M+Na-2H]- 350.137386 178.4
[M]+ 329.16217142 185.6
[M]- 329.16326858 185.6
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.