CID 26242

Benzoic acid, 5-amino-2-(decyloxy)-

Structural Information

Molecular Formula
C17H27NO3
SMILES
CCCCCCCCCCOC1=C(C=C(C=C1)N)C(=O)O
InChI
InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-21-16-11-10-14(18)13-15(16)17(19)20/h10-11,13H,2-9,12,18H2,1H3,(H,19,20)
InChIKey
JHDAGEWGMFQUAC-UHFFFAOYSA-N
Compound name
5-amino-2-decoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1991 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 173.4
[M+Na]+ 316.18832 177.7
[M-H]- 292.19182 174.2
[M+NH4]+ 311.23292 187.8
[M+K]+ 332.16226 174.1
[M+H-H2O]+ 276.19636 166.0
[M+HCOO]- 338.19730 194.0
[M+CH3COO]- 352.21295 205.6
[M+Na-2H]- 314.17377 173.4
[M]+ 293.19855 176.3
[M]- 293.19965 176.3
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

No patent data available for this compound.