CID 66224914

1798747-26-8

Structural Information

Molecular Formula
C6H13NOS
SMILES
CC1CCNCCS1=O
InChI
InChI=1S/C6H13NOS/c1-6-2-3-7-4-5-9(6)8/h6-7H,2-5H2,1H3
InChIKey
QANGRKHESHOTPV-UHFFFAOYSA-N
Compound name
7-methyl-1,4-thiazepane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

147.0718 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07908 126.6
[M+Na]+ 170.06102 130.4
[M-H]- 146.06452 128.1
[M+NH4]+ 165.10562 144.7
[M+K]+ 186.03496 132.8
[M+H-H2O]+ 130.06906 120.9
[M+HCOO]- 192.07000 139.3
[M+CH3COO]- 206.08565 172.1
[M+Na-2H]- 168.04647 128.2
[M]+ 147.07125 119.7
[M]- 147.07235 119.7
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.