CID 5275969

Benzoic acid inhibitor 9

Structural Information

Molecular Formula
C16H23NO4
SMILES
CCCC(CCC)OC1=C(C=CC(=C1)C(=O)O)NC(=O)C
InChI
InChI=1S/C16H23NO4/c1-4-6-13(7-5-2)21-15-10-12(16(19)20)8-9-14(15)17-11(3)18/h8-10,13H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
HNAPUQSUYYUWHX-UHFFFAOYSA-N
Compound name
4-acetamido-3-heptan-4-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

293.16272 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 170.5
[M+Na]+ 316.15194 175.0
[M-H]- 292.15544 172.2
[M+NH4]+ 311.19654 184.9
[M+K]+ 332.12588 173.1
[M+H-H2O]+ 276.15998 163.5
[M+HCOO]- 338.16092 190.5
[M+CH3COO]- 352.17657 205.6
[M+Na-2H]- 314.13739 169.7
[M]+ 293.16217 173.4
[M]- 293.16327 173.4
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