CID 3081027

113079-40-6

Structural Information

Molecular Formula
C19H21NO4
SMILES
CC(C)C1=CC=C(C=C1)C(=O)NCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
ODLDHXPJRGNTPC-UHFFFAOYSA-N
Compound name
4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

327.14706 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15434 177.7
[M+Na]+ 350.13628 182.0
[M-H]- 326.13978 182.7
[M+NH4]+ 345.18088 190.2
[M+K]+ 366.11022 179.1
[M+H-H2O]+ 310.14432 169.4
[M+HCOO]- 372.14526 198.1
[M+CH3COO]- 386.16091 210.5
[M+Na-2H]- 348.12173 178.1
[M]+ 327.14651 179.1
[M]- 327.14761 179.1
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