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

56
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 112.5
[M+Na]+ 128.01405 118.9
[M-H]- 104.01755 116.4
[M+NH4]+ 123.05865 130.7
[M+K]+ 143.98799 120.7
[M+H-H2O]+ 88.022090 103.0
[M+HCOO]- 150.02303 131.3
[M+CH3COO]- 164.03868 168.4
[M+Na-2H]- 125.99950 118.7
[M]+ 105.02428 119.8
[M]- 105.02538 119.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe