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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.2
[M+Na]+ 288.12062 166.6
[M-H]- 264.12412 163.4
[M+NH4]+ 283.16522 176.8
[M+K]+ 304.09456 165.2
[M+H-H2O]+ 248.12866 154.6
[M+HCOO]- 310.12960 181.9
[M+CH3COO]- 324.14525 199.7
[M+Na-2H]- 286.10607 161.5
[M]+ 265.13085 163.5
[M]- 265.13195 163.5
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