CID 3062695

1-propanone, 1-(2-(3-((1,1-dimethylpropyl)amino)-2-hydroxypropoxy)phenyl)-3-(1-methyl-1h-pyrazol-4-yl)-, (e)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C21H31N3O3
SMILES
CCC(C)(C)NCC(COC1=CC=CC=C1C(=O)CCC2=CN(N=C2)C)O
InChI
InChI=1S/C21H31N3O3/c1-5-21(2,3)22-13-17(25)15-27-20-9-7-6-8-18(20)19(26)11-10-16-12-23-24(4)14-16/h6-9,12,14,17,22,25H,5,10-11,13,15H2,1-4H3
InChIKey
KFFPUDBCWCMROI-UHFFFAOYSA-N
Compound name
1-[2-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.23654 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.24382 193.9
[M+Na]+ 396.22576 197.4
[M-H]- 372.22926 196.1
[M+NH4]+ 391.27036 203.9
[M+K]+ 412.19970 193.8
[M+H-H2O]+ 356.23380 184.7
[M+HCOO]- 418.23474 210.8
[M+CH3COO]- 432.25039 220.2
[M+Na-2H]- 394.21121 193.3
[M]+ 373.23599 197.2
[M]- 373.23709 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.