CID 91699052

(e)-4-isothiocyanato-1-(methylthio)-1-butene

Structural Information

Molecular Formula
C6H9NS2
SMILES
CS/C=C\CCN=C=S
InChI
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3-
InChIKey
RYSPJKHYSHFYEB-HYXAFXHYSA-N
Compound name
(Z)-4-isothiocyanato-1-methylsulfanylbut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

patents stripe