CID 3070515

Brn 4992809

Structural Information

Molecular Formula
C11H19NO2S
SMILES
CC1=CC(=CS1)OCC(CNC(C)C)O
InChI
InChI=1S/C11H19NO2S/c1-8(2)12-5-10(13)6-14-11-4-9(3)15-7-11/h4,7-8,10,12-13H,5-6H2,1-3H3
InChIKey
NWWBCMHRGLJQJK-UHFFFAOYSA-N
Compound name
1-(5-methylthiophen-3-yl)oxy-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.11365 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12093 154.1
[M+Na]+ 252.10287 159.6
[M-H]- 228.10637 156.2
[M+NH4]+ 247.14747 173.5
[M+K]+ 268.07681 157.4
[M+H-H2O]+ 212.11091 148.1
[M+HCOO]- 274.11185 171.1
[M+CH3COO]- 288.12750 190.3
[M+Na-2H]- 250.08832 152.6
[M]+ 229.11310 156.9
[M]- 229.11420 156.9
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.