CID 654761

2-(2,5-dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid

Structural Information

Molecular Formula
C15H17NO2
SMILES
CC1=CC=C(N1C(CC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)14(15(17)18)10-13-6-4-3-5-7-13/h3-9,14H,10H2,1-2H3,(H,17,18)
InChIKey
CIUPYBFUPLMRLH-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

243.12593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 157.1
[M+Na]+ 266.11515 169.1
[M+NH4]+ 261.15975 164.4
[M+K]+ 282.08909 165.0
[M-H]- 242.11865 159.3
[M+Na-2H]- 264.10060 163.4
[M]+ 243.12538 159.2
[M]- 243.12648 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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