CID 24835625

Niosh/do1330000

Structural Information

Molecular Formula
C18H29NO2
SMILES
CCCCC(=O)OC(C1=CC=CC=C1)C(C)N(CC)CC
InChI
InChI=1S/C18H29NO2/c1-5-8-14-17(20)21-18(15(4)19(6-2)7-3)16-12-10-9-11-13-16/h9-13,15,18H,5-8,14H2,1-4H3
InChIKey
GCGHENZRIYDSIS-UHFFFAOYSA-N
Compound name
[2-(diethylamino)-1-phenylpropyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.21982 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.22710 176.4
[M+Na]+ 314.20904 178.7
[M-H]- 290.21254 179.9
[M+NH4]+ 309.25364 191.9
[M+K]+ 330.18298 177.9
[M+H-H2O]+ 274.21708 168.4
[M+HCOO]- 336.21802 197.1
[M+CH3COO]- 350.23367 211.8
[M+Na-2H]- 312.19449 175.4
[M]+ 291.21927 180.2
[M]- 291.22037 180.2
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.