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 182.6
[M+Na]+ 352.19955 187.4
[M-H]- 328.20305 185.3
[M+NH4]+ 347.24415 194.7
[M+K]+ 368.17349 183.5
[M+H-H2O]+ 312.20759 174.0
[M+HCOO]- 374.20853 200.0
[M+CH3COO]- 388.22418 211.6
[M+Na-2H]- 350.18500 182.8
[M]+ 329.20978 183.8
[M]- 329.21088 183.8
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.