CID 49074

Benzoic acid, (2,2-dimethyl-3-morpholinopropyl) ester, hydrochloride

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC(C)(CN1CCOCC1)COC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H23NO3/c1-16(2,12-17-8-10-19-11-9-17)13-20-15(18)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
InChIKey
QDAORLHSYCDILQ-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-morpholin-4-ylpropyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 166.4
[M+Na]+ 300.15702 169.5
[M-H]- 276.16052 170.8
[M+NH4]+ 295.20162 179.0
[M+K]+ 316.13096 168.6
[M+H-H2O]+ 260.16506 158.0
[M+HCOO]- 322.16600 181.9
[M+CH3COO]- 336.18165 197.5
[M+Na-2H]- 298.14247 170.9
[M]+ 277.16725 165.4
[M]- 277.16835 165.4
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.