CID 3069774

3-(tert-butylamino)-1-(6-(1-(1h-imidazol-1-yl)vinyl)-o-tolylxy)-2-propanol oxalate hydrate

Structural Information

Molecular Formula
C19H27N3O2
SMILES
CC1=C(C(=CC=C1)C(=C)N2C=CN=C2)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C19H27N3O2/c1-14-7-6-8-17(15(2)22-10-9-20-13-22)18(14)24-12-16(23)11-21-19(3,4)5/h6-10,13,16,21,23H,2,11-12H2,1,3-5H3
InChIKey
XMAYIBYRAZTZSW-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-6-methylphenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.21033 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.21761 181.8
[M+Na]+ 352.19955 191.1
[M+NH4]+ 347.24415 186.8
[M+K]+ 368.17349 188.2
[M-H]- 328.20305 182.6
[M+Na-2H]- 350.18500 186.4
[M]+ 329.20978 183.1
[M]- 329.21088 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.