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]+ 350.16298 184.8
[M+Na]+ 372.14492 190.7
[M-H]- 348.14842 187.4
[M+NH4]+ 367.18952 196.9
[M+K]+ 388.11886 185.3
[M+H-H2O]+ 332.15296 176.6
[M+HCOO]- 394.15390 197.9
[M+CH3COO]- 408.16955 212.2
[M+Na-2H]- 370.13037 185.0
[M]+ 349.15515 187.7
[M]- 349.15625 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.