CID 206055

Brn 0413596

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC1=CC(=C(N1CC2=CC=CO2)C)CC(=O)O
InChI
InChI=1S/C13H15NO3/c1-9-6-11(7-13(15)16)10(2)14(9)8-12-4-3-5-17-12/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKey
MCXUKXFRCKJQQQ-UHFFFAOYSA-N
Compound name
2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 150.5
[M+Na]+ 256.09442 160.5
[M-H]- 232.09792 156.6
[M+NH4]+ 251.13902 169.1
[M+K]+ 272.06836 158.7
[M+H-H2O]+ 216.10246 144.6
[M+HCOO]- 278.10340 174.3
[M+CH3COO]- 292.11905 188.6
[M+Na-2H]- 254.07987 152.2
[M]+ 233.10465 155.7
[M]- 233.10575 155.7
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.