CID 286337

1,4-thiazepan-5-one

Structural Information

Molecular Formula
C5H9NOS
SMILES
C1CSCCNC1=O
InChI
InChI=1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
InChIKey
YBUWZZKYXPWDGO-UHFFFAOYSA-N
Compound name
1,4-thiazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

131.04048 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 122.6
[M+Na]+ 154.02970 126.0
[M-H]- 130.03320 123.9
[M+NH4]+ 149.07430 141.0
[M+K]+ 170.00364 128.6
[M+H-H2O]+ 114.03774 116.9
[M+HCOO]- 176.03868 135.7
[M+CH3COO]- 190.05433 168.1
[M+Na-2H]- 152.01515 125.3
[M]+ 131.03993 115.0
[M]- 131.04103 115.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe