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]+ 149.07431 127.6
[M+Na]+ 171.05625 131.1
[M-H]- 147.05975 128.9
[M+NH4]+ 166.10085 146.7
[M+K]+ 187.03019 132.9
[M+H-H2O]+ 131.06429 121.5
[M+HCOO]- 193.06523 141.5
[M+CH3COO]- 207.08088 171.5
[M+Na-2H]- 169.04170 131.7
[M]+ 148.06648 118.8
[M]- 148.06758 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.