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

literature stripe

Patent stripe

patents stripe