CID 654761

130016-75-0

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 156.3
[M+Na]+ 266.11515 163.4
[M-H]- 242.11865 160.7
[M+NH4]+ 261.15975 173.5
[M+K]+ 282.08909 160.0
[M+H-H2O]+ 226.12319 149.1
[M+HCOO]- 288.12413 177.0
[M+CH3COO]- 302.13978 192.2
[M+Na-2H]- 264.10060 157.1
[M]+ 243.12538 156.9
[M]- 243.12648 156.9
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.