CID 132398931

2168062-45-9

Structural Information

Molecular Formula
C5H12N2OS
SMILES
C1CNCCS(=N)(=O)C1
InChI
InChI=1S/C5H12N2OS/c6-9(8)4-1-2-7-3-5-9/h6-7H,1-5H2
InChIKey
FUSYYLFJCAZREL-UHFFFAOYSA-N
Compound name
1-imino-1,4-thiazepane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

148.06703 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.074306 127.6
[M+Na]+ 171.056248 131.1
[M-H]- 147.059754 128.9
[M+NH4]+ 166.100853 146.7
[M+K]+ 187.030188 132.9
[M+H-H2O]+ 131.064290 121.5
[M+HCOO]- 193.065231 141.5
[M+CH3COO]- 207.080881 171.5
[M+Na-2H]- 169.041696 131.7
[M]+ 148.06648142 118.8
[M]- 148.06757858 118.8
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.