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]+ 144.04776 126.9
[M+Na]+ 166.02970 132.8
[M-H]- 142.03320 131.4
[M+NH4]+ 161.07430 149.0
[M+K]+ 182.00364 131.6
[M+H-H2O]+ 126.03774 121.1
[M+HCOO]- 188.03868 145.9
[M+CH3COO]- 202.05433 174.2
[M+Na-2H]- 164.01515 131.2
[M]+ 143.03993 124.7
[M]- 143.04103 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.