CID 103500

51598-96-0

Structural Information

Molecular Formula
C6H9NS2
SMILES
CSC=CCCN=C=S
InChI
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3
InChIKey
RYSPJKHYSHFYEB-UHFFFAOYSA-N
Compound name
4-isothiocyanato-1-methylsulfanylbut-1-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

111
Patents

159.01764 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.02492 130.0
[M+Na]+ 182.00686 137.8
[M-H]- 158.01036 131.6
[M+NH4]+ 177.05146 151.9
[M+K]+ 197.98080 133.8
[M+H-H2O]+ 142.01490 124.4
[M+HCOO]- 204.01584 145.1
[M+CH3COO]- 218.03149 179.5
[M+Na-2H]- 179.99231 131.5
[M]+ 159.01709 132.7
[M]- 159.01819 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe