CID 206046

Brn 0418501

Structural Information

Molecular Formula
C16H19NO3
SMILES
CCOC1=CC=C(C=C1)N2C(=CC(=C2C)CC(=O)O)C
InChI
InChI=1S/C16H19NO3/c1-4-20-15-7-5-14(6-8-15)17-11(2)9-13(12(17)3)10-16(18)19/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKey
WFOHOJNXYZKFEU-UHFFFAOYSA-N
Compound name
2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.1365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 162.9
[M+Na]+ 296.12572 171.6
[M-H]- 272.12922 167.7
[M+NH4]+ 291.17032 179.5
[M+K]+ 312.09966 168.0
[M+H-H2O]+ 256.13376 155.7
[M+HCOO]- 318.13470 184.4
[M+CH3COO]- 332.15035 198.8
[M+Na-2H]- 294.11117 163.0
[M]+ 273.13595 166.7
[M]- 273.13705 166.7
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.