CID 64084091

4-isothiocyanatobut-1-yne

Structural Information

Molecular Formula
C5H5NS
SMILES
C#CCCN=C=S
InChI
InChI=1S/C5H5NS/c1-2-3-4-6-5-7/h1H,3-4H2
InChIKey
MGPHLVWBWYWAGU-UHFFFAOYSA-N
Compound name
4-isothiocyanatobut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

111.01427 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.02155 119.5
[M+Na]+ 134.00349 130.0
[M+NH4]+ 129.04809 124.9
[M+K]+ 149.97743 119.1
[M-H]- 110.00699 112.8
[M+Na-2H]- 131.98894 121.5
[M]+ 111.01372 118.5
[M]- 111.01482 118.5
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

patents stripe