CID 5275967

Benzoic acid inhibitor 7

Structural Information

Molecular Formula
C14H20N2O3
SMILES
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)NC(=O)C
InChI
InChI=1S/C14H20N2O3/c1-4-11(5-2)16-13-8-10(14(18)19)6-7-12(13)15-9(3)17/h6-8,11,16H,4-5H2,1-3H3,(H,15,17)(H,18,19)
InChIKey
QWGXCMBQVNXFFZ-UHFFFAOYSA-N
Compound name
4-acetamido-3-(pentan-3-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

264.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.154676 162.9
[M+Na]+ 287.136618 167.5
[M-H]- 263.140124 165.0
[M+NH4]+ 282.181223 178.2
[M+K]+ 303.110558 165.5
[M+H-H2O]+ 247.144660 156.0
[M+HCOO]- 309.145601 184.3
[M+CH3COO]- 323.161251 202.7
[M+Na-2H]- 285.122066 163.3
[M]+ 264.14685142 162.8
[M]- 264.14794858 162.8
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

No patent data available for this compound.