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]+ 148.079076 127.2
[M+Na]+ 170.061018 130.6
[M-H]- 146.064524 131.1
[M+NH4]+ 165.105623 148.3
[M+K]+ 186.034958 132.9
[M+H-H2O]+ 130.069060 122.4
[M+HCOO]- 192.070001 143.4
[M+CH3COO]- 206.085651 174.3
[M+Na-2H]- 168.046466 131.3
[M]+ 147.07125142 120.1
[M]- 147.07234858 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.