CID 138006720

2241128-62-9

Structural Information

Molecular Formula
C6H13NOS
SMILES
C1CCCS(=N)(=O)CC1
InChI
InChI=1S/C6H13NOS/c7-9(8)5-3-1-2-4-6-9/h7H,1-6H2
InChIKey
LAIRDGFOOQNQCL-UHFFFAOYSA-N
Compound name
1-iminothiepane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

147.0718 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07908 127.2
[M+Na]+ 170.06102 130.6
[M-H]- 146.06452 131.1
[M+NH4]+ 165.10562 148.3
[M+K]+ 186.03496 132.9
[M+H-H2O]+ 130.06906 122.4
[M+HCOO]- 192.07000 143.4
[M+CH3COO]- 206.08565 174.3
[M+Na-2H]- 168.04647 131.3
[M]+ 147.07125 120.1
[M]- 147.07235 120.1
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.