CID 21684570

1-imino-1lambda6-thietan-1-one

Structural Information

Molecular Formula
C3H7NOS
SMILES
C1CS(=N)(=O)C1
InChI
InChI=1S/C3H7NOS/c4-6(5)2-1-3-6/h4H,1-3H2
InChIKey
ZEFVMVQDERGRCQ-UHFFFAOYSA-N
Compound name
1-iminothietane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

105.02483 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.03211 114.7
[M+Na]+ 128.01405 120.0
[M+NH4]+ 123.05865 121.1
[M+K]+ 143.98799 113.7
[M-H]- 104.01755 113.5
[M+Na-2H]- 125.99950 119.0
[M]+ 105.02428 114.3
[M]- 105.02538 114.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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