CID 68946

Ketocaine

Structural Information

Molecular Formula
C18H29NO2
SMILES
CCCC(=O)C1=CC=CC=C1OCCN(C(C)C)C(C)C
InChI
InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3
InChIKey
UXAWFWFJXIANHZ-UHFFFAOYSA-N
Compound name
1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

509
Patents

291.21982 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.22710 175.1
[M+Na]+ 314.20904 178.4
[M-H]- 290.21254 179.0
[M+NH4]+ 309.25364 190.9
[M+K]+ 330.18298 177.6
[M+H-H2O]+ 274.21708 167.5
[M+HCOO]- 336.21802 195.8
[M+CH3COO]- 350.23367 213.6
[M+Na-2H]- 312.19449 173.6
[M]+ 291.21927 179.5
[M]- 291.22037 179.5
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