CID 111430

2-ethylhexyl o-dimethylaminobenzoate

Structural Information

Molecular Formula
C17H27NO2
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1N(C)C
InChI
InChI=1S/C17H27NO2/c1-5-7-10-14(6-2)13-20-17(19)15-11-8-9-12-16(15)18(3)4/h8-9,11-12,14H,5-7,10,13H2,1-4H3
InChIKey
PINYIMREBAFXFI-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-(dimethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

584
Patents

277.2042 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.21148 170.8
[M+Na]+ 300.19342 174.8
[M-H]- 276.19692 174.8
[M+NH4]+ 295.23802 187.3
[M+K]+ 316.16736 173.7
[M+H-H2O]+ 260.20146 163.2
[M+HCOO]- 322.20240 192.8
[M+CH3COO]- 336.21805 209.1
[M+Na-2H]- 298.17887 171.0
[M]+ 277.20365 175.3
[M]- 277.20475 175.3
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