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]+ 302.17508 172.1
[M+Na]+ 324.15702 177.4
[M-H]- 300.16052 174.0
[M+NH4]+ 319.20162 182.0
[M+K]+ 340.13096 173.7
[M+H-H2O]+ 284.16506 157.5
[M+HCOO]- 346.16600 180.9
[M+CH3COO]- 360.18165 208.6
[M+Na-2H]- 322.14247 173.4
[M]+ 301.16725 165.0
[M]- 301.16835 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.