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

10
Patents

111.01427 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.021546 122.5
[M+Na]+ 134.003488 132.9
[M-H]- 110.006994 124.6
[M+NH4]+ 129.048093 144.0
[M+K]+ 149.977428 131.2
[M+H-H2O]+ 94.011530 111.9
[M+HCOO]- 156.012471 138.5
[M+CH3COO]- 170.028121 180.6
[M+Na-2H]- 131.988936 126.6
[M]+ 111.01372142 119.3
[M]- 111.01481858 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