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
2
Annotation Hits

0
References

287
Patents

285.1001 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.107376 163.9
[M+Na]+ 308.089318 169.0
[M-H]- 284.092824 168.0
[M+NH4]+ 303.133923 177.3
[M+K]+ 324.063258 165.9
[M+H-H2O]+ 268.097360 156.4
[M+HCOO]- 330.098301 183.8
[M+CH3COO]- 344.113951 199.9
[M+Na-2H]- 306.074766 165.4
[M]+ 285.09955142 162.5
[M]- 285.10064858 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

literature stripe

Patent stripe

patents stripe