CID 3064252

102043-50-5

Structural Information

Molecular Formula
C18H23NO3
SMILES
CCC(C)(C#C)OC(=O)C(C1=CC=CC=C1)N2CCOCC2
InChI
InChI=1S/C18H23NO3/c1-4-18(3,5-2)22-17(20)16(15-9-7-6-8-10-15)19-11-13-21-14-12-19/h1,6-10,16H,5,11-14H2,2-3H3
InChIKey
TUSBMGJQQNPVBK-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl 2-morpholin-4-yl-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1678 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 172.1
[M+Na]+ 324.157018 177.4
[M-H]- 300.160524 174.0
[M+NH4]+ 319.201623 182.0
[M+K]+ 340.130958 173.7
[M+H-H2O]+ 284.165060 157.5
[M+HCOO]- 346.166001 180.9
[M+CH3COO]- 360.181651 208.6
[M+Na-2H]- 322.142466 173.4
[M]+ 301.16725142 165.0
[M]- 301.16834858 165.0
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.