CID 63654820

4-(but-3-yn-1-yl)-1,4-thiazepane

Structural Information

Molecular Formula
C9H15NS
SMILES
C#CCCN1CCCSCC1
InChI
InChI=1S/C9H15NS/c1-2-3-5-10-6-4-8-11-9-7-10/h1H,3-9H2
InChIKey
YONCKCYIZGCBPY-UHFFFAOYSA-N
Compound name
4-but-3-ynyl-1,4-thiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.09251 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.099786 133.3
[M+Na]+ 192.081728 138.7
[M-H]- 168.085234 134.9
[M+NH4]+ 187.126333 149.3
[M+K]+ 208.055668 139.4
[M+H-H2O]+ 152.089770 121.6
[M+HCOO]- 214.090711 141.9
[M+CH3COO]- 228.106361 187.8
[M+Na-2H]- 190.067176 134.5
[M]+ 169.09196142 123.5
[M]- 169.09305858 123.5
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.