CID 5275968

Benzoic acid inhibitor 8

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

CCC(CC)OC1=C(C=CC(=C1)C(=O)O)NC(=O)C

InChI

InChI=1S/C14H19NO4/c1-4-11(5-2)19-13-8-10(14(17)18)6-7-12(13)15-9(3)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)(H,17,18)

InChIKey

JHIRZLCUYQGGJI-UHFFFAOYSA-N

Compound name

4-acetamido-3-pentan-3-yloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 265.1314 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.138676	161.2
[M+Na]+	288.120618	166.6
[M-H]-	264.124124	163.4
[M+NH4]+	283.165223	176.8
[M+K]+	304.094558	165.2
[M+H-H2O]+	248.128660	154.6
[M+HCOO]-	310.129601	181.9
[M+CH3COO]-	324.145251	199.7
[M+Na-2H]-	286.106066	161.5
[M]+	265.13085142	163.5
[M]-	265.13194858	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe