CID 83680955

4-isocyanatothiane

Structural Information

Molecular Formula
C6H9NOS
SMILES
C1CSCCC1N=C=O
InChI
InChI=1S/C6H9NOS/c8-5-7-6-1-3-9-4-2-6/h6H,1-4H2
InChIKey
CHLFSORNTZBSON-UHFFFAOYSA-N
Compound name
4-isocyanatothiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.04048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.047756 126.9
[M+Na]+ 166.029698 132.8
[M-H]- 142.033204 131.4
[M+NH4]+ 161.074303 149.0
[M+K]+ 182.003638 131.6
[M+H-H2O]+ 126.037740 121.1
[M+HCOO]- 188.038681 145.9
[M+CH3COO]- 202.054331 174.2
[M+Na-2H]- 164.015146 131.2
[M]+ 143.03993142 124.7
[M]- 143.04102858 124.7
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.