CID 139026850

1864524-93-5

Structural Information

Molecular Formula
C9H17NOS2
SMILES
CSCCC(=O)N1CCCSCC1
InChI
InChI=1S/C9H17NOS2/c1-12-7-3-9(11)10-4-2-6-13-8-5-10/h2-8H2,1H3
InChIKey
QQIDSGRJDOPPOT-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-1-(1,4-thiazepan-4-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.07515 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.08243 146.1
[M+Na]+ 242.06437 147.5
[M-H]- 218.06787 147.6
[M+NH4]+ 237.10897 161.7
[M+K]+ 258.03831 149.3
[M+H-H2O]+ 202.07241 139.3
[M+HCOO]- 264.07335 152.8
[M+CH3COO]- 278.08900 186.8
[M+Na-2H]- 240.04982 143.8
[M]+ 219.07460 141.5
[M]- 219.07570 141.5
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.