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

11
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 122.5
[M+Na]+ 134.00349 132.9
[M-H]- 110.00699 124.6
[M+NH4]+ 129.04809 144.0
[M+K]+ 149.97743 131.2
[M+H-H2O]+ 94.011530 111.9
[M+HCOO]- 156.01247 138.5
[M+CH3COO]- 170.02812 180.6
[M+Na-2H]- 131.98894 126.6
[M]+ 111.01372 119.3
[M]- 111.01482 119.3
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