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]+ 330.17000 178.7
[M+Na]+ 352.15194 185.7
[M-H]- 328.15544 184.0
[M+NH4]+ 347.19654 193.2
[M+K]+ 368.12588 182.4
[M+H-H2O]+ 312.15998 170.2
[M+HCOO]- 374.16092 201.1
[M+CH3COO]- 388.17657 209.6
[M+Na-2H]- 350.13739 178.4
[M]+ 329.16217 185.6
[M]- 329.16327 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.