CID 3072337

4-((2-hydroxypropyl)amino)-1-(2-thienyl)-1-butanone

Structural Information

Molecular Formula
C11H17NO2S
SMILES
CC(CNCCCC(=O)C1=CC=CS1)O
InChI
InChI=1S/C11H17NO2S/c1-9(13)8-12-6-2-4-10(14)11-5-3-7-15-11/h3,5,7,9,12-13H,2,4,6,8H2,1H3
InChIKey
NNOUAKBRQRKVDS-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropylamino)-1-thiophen-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.098 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10528 153.8
[M+Na]+ 250.08722 158.7
[M-H]- 226.09072 155.6
[M+NH4]+ 245.13182 172.9
[M+K]+ 266.06116 155.9
[M+H-H2O]+ 210.09526 147.5
[M+HCOO]- 272.09620 171.0
[M+CH3COO]- 286.11185 188.3
[M+Na-2H]- 248.07267 152.9
[M]+ 227.09745 155.6
[M]- 227.09855 155.6
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.