CID 70319435

7,7-dimethyl-1,4-thiazepane

Structural Information

Molecular Formula
C7H15NS
SMILES
CC1(CCNCCS1)C
InChI
InChI=1S/C7H15NS/c1-7(2)3-4-8-5-6-9-7/h8H,3-6H2,1-2H3
InChIKey
YZWAFSCFMWWRJB-UHFFFAOYSA-N
Compound name
7,7-dimethyl-1,4-thiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

145.09251 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.099786 128.1
[M+Na]+ 168.081728 131.3
[M-H]- 144.085234 129.3
[M+NH4]+ 163.126333 148.0
[M+K]+ 184.055668 133.2
[M+H-H2O]+ 128.089770 122.6
[M+HCOO]- 190.090711 140.2
[M+CH3COO]- 204.106361 172.4
[M+Na-2H]- 166.067176 131.0
[M]+ 145.09196142 120.8
[M]- 145.09305858 120.8
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

patents stripe