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]+ 335.13902 178.6
[M+Na]+ 357.12096 184.8
[M-H]- 333.12446 186.3
[M+NH4]+ 352.16556 191.2
[M+K]+ 373.09490 179.9
[M+H-H2O]+ 317.12900 169.5
[M+HCOO]- 379.12994 200.3
[M+CH3COO]- 393.14559 210.1
[M+Na-2H]- 355.10641 179.0
[M]+ 334.13119 178.7
[M]- 334.13229 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.