CID 213336

Hippuric acid, p-(2-methyl-5-phenylpyrrol-1-yl)-

Structural Information

Molecular Formula
C20H18N2O3
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)C(=O)NCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C20H18N2O3/c1-14-7-12-18(15-5-3-2-4-6-15)22(14)17-10-8-16(9-11-17)20(25)21-13-19(23)24/h2-12H,13H2,1H3,(H,21,25)(H,23,24)
InChIKey
SCIMPKWPOQVTAW-UHFFFAOYSA-N
Compound name
2-[[4-(2-methyl-5-phenylpyrrol-1-yl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.13174 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.139016 178.6
[M+Na]+ 357.120958 184.8
[M-H]- 333.124464 186.3
[M+NH4]+ 352.165563 191.2
[M+K]+ 373.094898 179.9
[M+H-H2O]+ 317.129000 169.5
[M+HCOO]- 379.129941 200.3
[M+CH3COO]- 393.145591 210.1
[M+Na-2H]- 355.106406 179.0
[M]+ 334.13119142 178.7
[M]- 334.13228858 178.7
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.