CID 3024859

4-(((6-aminohexyl)amino)carbonyl)benzoic acid

Structural Information

Molecular Formula
C14H20N2O3
SMILES
C1=CC(=CC=C1C(=O)NCCCCCCN)C(=O)O
InChI
InChI=1S/C14H20N2O3/c15-9-3-1-2-4-10-16-13(17)11-5-7-12(8-6-11)14(18)19/h5-8H,1-4,9-10,15H2,(H,16,17)(H,18,19)
InChIKey
AMJIYNTULNEVBG-UHFFFAOYSA-N
Compound name
4-(6-aminohexylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

264.1474 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.154676 163.0
[M+Na]+ 287.136618 166.9
[M-H]- 263.140124 164.0
[M+NH4]+ 282.181223 177.7
[M+K]+ 303.110558 163.9
[M+H-H2O]+ 247.144660 155.6
[M+HCOO]- 309.145601 184.8
[M+CH3COO]- 323.161251 200.0
[M+Na-2H]- 285.122066 164.3
[M]+ 264.14685142 162.1
[M]- 264.14794858 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe