CID 806390

662154-28-1

Structural Information

Molecular Formula
C15H15NO4
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)OCC(=O)O)C)C=O
InChI
InChI=1S/C15H15NO4/c1-10-7-12(8-17)11(2)16(10)13-3-5-14(6-4-13)20-9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKey
ZUJFOJPVRRGGKE-UHFFFAOYSA-N
Compound name
2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

273.1001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10738 159.9
[M+Na]+ 296.08932 169.1
[M-H]- 272.09282 165.0
[M+NH4]+ 291.13392 176.2
[M+K]+ 312.06326 165.8
[M+H-H2O]+ 256.09736 152.8
[M+HCOO]- 318.09830 182.1
[M+CH3COO]- 332.11395 197.2
[M+Na-2H]- 294.07477 160.7
[M]+ 273.09955 164.1
[M]- 273.10065 164.1
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

patents stripe