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]+ 170.09979 133.3
[M+Na]+ 192.08173 138.7
[M-H]- 168.08523 134.9
[M+NH4]+ 187.12633 149.3
[M+K]+ 208.05567 139.4
[M+H-H2O]+ 152.08977 121.6
[M+HCOO]- 214.09071 141.9
[M+CH3COO]- 228.10636 187.8
[M+Na-2H]- 190.06718 134.5
[M]+ 169.09196 123.5
[M]- 169.09306 123.6
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.