CID 179335

Araprofen

Structural Information

Molecular Formula
C16H15NO4
SMILES
CC(C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)
InChIKey
YYPDYJQOBSZWHX-UHFFFAOYSA-N
Compound name
2-[4-(1-carboxyethyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

286
Patents

285.1001 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10738 163.9
[M+Na]+ 308.08932 169.0
[M-H]- 284.09282 168.0
[M+NH4]+ 303.13392 177.3
[M+K]+ 324.06326 165.9
[M+H-H2O]+ 268.09736 156.4
[M+HCOO]- 330.09830 183.8
[M+CH3COO]- 344.11395 199.9
[M+Na-2H]- 306.07477 165.4
[M]+ 285.09955 162.5
[M]- 285.10065 162.5
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.