CID 3072335

Brn 4352208

Structural Information

Molecular Formula
C11H17NO2S
SMILES
CC1=C(SC=C1)C(=O)CCCNCCO
InChI
InChI=1S/C11H17NO2S/c1-9-4-8-15-11(9)10(14)3-2-5-12-6-7-13/h4,8,12-13H,2-3,5-7H2,1H3
InChIKey
GHUZHAGSVTWCCO-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-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 152.5
[M+Na]+ 250.08722 158.6
[M-H]- 226.09072 154.6
[M+NH4]+ 245.13182 172.0
[M+K]+ 266.06116 155.3
[M+H-H2O]+ 210.09526 146.4
[M+HCOO]- 272.09620 170.8
[M+CH3COO]- 286.11185 188.6
[M+Na-2H]- 248.07267 152.2
[M]+ 227.09745 155.3
[M]- 227.09855 155.3
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.