CID 206060

42780-28-9

Structural Information

Molecular Formula
C15H17NO3
SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)OC)C)CC(=O)O
InChI
InChI=1S/C15H17NO3/c1-10-7-12(8-15(17)18)11(2)16(10)13-5-4-6-14(9-13)19-3/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKey
BMEJSSRLGVPEHW-UHFFFAOYSA-N
Compound name
2-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.12085 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.128126 158.2
[M+Na]+ 282.110068 167.3
[M-H]- 258.113574 163.3
[M+NH4]+ 277.154673 175.4
[M+K]+ 298.084008 164.0
[M+H-H2O]+ 242.118110 151.2
[M+HCOO]- 304.119051 180.1
[M+CH3COO]- 318.134701 195.8
[M+Na-2H]- 280.095516 158.9
[M]+ 259.12030142 161.7
[M]- 259.12139858 161.7
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.