CID 71755564

2-(azepan-2-yl)-1-(thiophen-2-yl)ethan-1-ol

Structural Information

Molecular Formula
C12H19NOS
SMILES
C1CCC(NCC1)CC(C2=CC=CS2)O
InChI
InChI=1S/C12H19NOS/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10/h4,6,8,10-11,13-14H,1-3,5,7,9H2
InChIKey
QWXLNLHPFKERAM-UHFFFAOYSA-N
Compound name
2-(azepan-2-yl)-1-thiophen-2-ylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.11873 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.12601 152.1
[M+Na]+ 248.10795 153.5
[M-H]- 224.11145 154.7
[M+NH4]+ 243.15255 167.8
[M+K]+ 264.08189 153.8
[M+H-H2O]+ 208.11599 145.3
[M+HCOO]- 270.11693 162.9
[M+CH3COO]- 284.13258 161.0
[M+Na-2H]- 246.09340 149.9
[M]+ 225.11818 143.8
[M]- 225.11928 143.8
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.