CID 490098

4-[4-(5-formyl-1-methyl-pyrrol-3-yl)butoxy]benzoic acid

Structural Information

Molecular Formula
C17H19NO4
SMILES
CN1C=C(C=C1C=O)CCCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H19NO4/c1-18-11-13(10-15(18)12-19)4-2-3-9-22-16-7-5-14(6-8-16)17(20)21/h5-8,10-12H,2-4,9H2,1H3,(H,20,21)
InChIKey
YWUXRTRRJXSCDO-UHFFFAOYSA-N
Compound name
4-[4-(5-formyl-1-methylpyrrol-3-yl)butoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 169.7
[M+Na]+ 324.12062 177.0
[M-H]- 300.12412 173.9
[M+NH4]+ 319.16522 184.5
[M+K]+ 340.09456 173.3
[M+H-H2O]+ 284.12866 161.8
[M+HCOO]- 346.12960 191.2
[M+CH3COO]- 360.14525 201.8
[M+Na-2H]- 322.10607 170.0
[M]+ 301.13085 174.1
[M]- 301.13195 174.1
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.