CID 60113

106095-27-6

Structural Information

Molecular Formula
C17H25NO4
SMILES
CC(=O)C(=C)OC1=CC=C(C=C1)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C17H25NO4/c1-12(19)13(2)22-16-8-6-15(7-9-16)21-11-14(20)10-18-17(3,4)5/h6-9,14,18,20H,2,10-11H2,1,3-5H3
InChIKey
XJSMEDKOEFKCEC-UHFFFAOYSA-N
Compound name
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.17834 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 174.5
[M+Na]+ 330.16756 178.0
[M-H]- 306.17106 175.9
[M+NH4]+ 325.21216 188.1
[M+K]+ 346.14150 176.5
[M+H-H2O]+ 290.17560 167.8
[M+HCOO]- 352.17654 192.6
[M+CH3COO]- 366.19219 207.7
[M+Na-2H]- 328.15301 174.9
[M]+ 307.17779 176.9
[M]- 307.17889 176.9
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.