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]+ 228.105276 152.5
[M+Na]+ 250.087218 158.6
[M-H]- 226.090724 154.6
[M+NH4]+ 245.131823 172.0
[M+K]+ 266.061158 155.3
[M+H-H2O]+ 210.095260 146.4
[M+HCOO]- 272.096201 170.8
[M+CH3COO]- 286.111851 188.6
[M+Na-2H]- 248.072666 152.2
[M]+ 227.09745142 155.3
[M]- 227.09854858 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.