CID 3069770

3-(tert-butylamino)-1-(4-chloro-6-(1-(1h-pyrazol-1-yl)vinyl)phenoxy)-2-propanol oxalate

Structural Information

Molecular Formula
C18H24ClN3O2
SMILES
CC(C)(C)NCC(COC1=C(C=C(C=C1)Cl)C(=C)N2C=CC=N2)O
InChI
InChI=1S/C18H24ClN3O2/c1-13(22-9-5-8-21-22)16-10-14(19)6-7-17(16)24-12-15(23)11-20-18(2,3)4/h5-10,15,20,23H,1,11-12H2,2-4H3
InChIKey
RKRUKHATWVFPND-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.1557 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.162976 184.8
[M+Na]+ 372.144918 190.7
[M-H]- 348.148424 187.4
[M+NH4]+ 367.189523 196.9
[M+K]+ 388.118858 185.3
[M+H-H2O]+ 332.152960 176.6
[M+HCOO]- 394.153901 197.9
[M+CH3COO]- 408.169551 212.2
[M+Na-2H]- 370.130366 185.0
[M]+ 349.15515142 187.7
[M]- 349.15624858 187.7
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.