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]+ 226.126006 152.1
[M+Na]+ 248.107948 153.5
[M-H]- 224.111454 154.7
[M+NH4]+ 243.152553 167.8
[M+K]+ 264.081888 153.8
[M+H-H2O]+ 208.115990 145.3
[M+HCOO]- 270.116931 162.9
[M+CH3COO]- 284.132581 161.0
[M+Na-2H]- 246.093396 149.9
[M]+ 225.11818142 143.8
[M]- 225.11927858 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.