CID 42851

58817-05-3

Structural Information

Molecular Formula
C17H27NO2
SMILES
CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C17H27NO2/c1-4-5-6-7-8-9-14-20-17(19)15-10-12-16(13-11-15)18(2)3/h10-13H,4-9,14H2,1-3H3
InChIKey
YAGMLECKUBJRNO-UHFFFAOYSA-N
Compound name
octyl 4-(dimethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

4713
Patents

277.2042 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.211476 170.6
[M+Na]+ 300.193418 174.8
[M-H]- 276.196924 174.5
[M+NH4]+ 295.238023 187.2
[M+K]+ 316.167358 173.2
[M+H-H2O]+ 260.201460 162.9
[M+HCOO]- 322.202401 193.7
[M+CH3COO]- 336.218051 208.2
[M+Na-2H]- 298.178866 172.0
[M]+ 277.20365142 175.8
[M]- 277.20474858 175.8
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

patents stripe