CID 206053

Brn 0435511

Structural Information

Molecular Formula
C16H19NO4
SMILES
CC1=CC(=C(N1C2=C(C=CC(=C2)OC)OC)C)CC(=O)O
InChI
InChI=1S/C16H19NO4/c1-10-7-12(8-16(18)19)11(2)17(10)14-9-13(20-3)5-6-15(14)21-4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKey
QDKWTJXEMQCHPU-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1314 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 165.1
[M+Na]+ 312.120618 174.5
[M-H]- 288.124124 170.4
[M+NH4]+ 307.165223 181.3
[M+K]+ 328.094558 171.7
[M+H-H2O]+ 272.128660 158.1
[M+HCOO]- 334.129601 186.8
[M+CH3COO]- 348.145251 202.2
[M+Na-2H]- 310.106066 164.7
[M]+ 289.13085142 170.8
[M]- 289.13194858 170.8
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.