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]+ 330.217606 182.6
[M+Na]+ 352.199548 187.4
[M-H]- 328.203054 185.3
[M+NH4]+ 347.244153 194.7
[M+K]+ 368.173488 183.5
[M+H-H2O]+ 312.207590 174.0
[M+HCOO]- 374.208531 200.0
[M+CH3COO]- 388.224181 211.6
[M+Na-2H]- 350.184996 182.8
[M]+ 329.20978142 183.8
[M]- 329.21087858 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.