CID 71777831

7-phenyl-1,4-thiazepane hydrochloride

Structural Information

Molecular Formula
C11H15NS
SMILES
C1CNCCSC1C2=CC=CC=C2
InChI
InChI=1S/C11H15NS/c1-2-4-10(5-3-1)11-6-7-12-8-9-13-11/h1-5,11-12H,6-9H2
InChIKey
SLJMKZMLABEZRD-UHFFFAOYSA-N
Compound name
7-phenyl-1,4-thiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.09251 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09979 141.4
[M+Na]+ 216.08173 144.1
[M-H]- 192.08523 145.3
[M+NH4]+ 211.12633 157.5
[M+K]+ 232.05567 144.5
[M+H-H2O]+ 176.08977 134.9
[M+HCOO]- 238.09071 154.1
[M+CH3COO]- 252.10636 151.6
[M+Na-2H]- 214.06718 143.7
[M]+ 193.09196 133.0
[M]- 193.09306 133.0
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.