CID 62351

3-(methylthio)propyl isothiocyanate

Structural Information

Molecular Formula
C5H9NS2
SMILES
CSCCCN=C=S
InChI
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey
LDKSCZJUIURGMW-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methylsulfanylpropane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9
References

1992
Patents

147.01764 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.02492 126.4
[M+Na]+ 170.00686 134.2
[M-H]- 146.01036 128.1
[M+NH4]+ 165.05146 148.8
[M+K]+ 185.98080 131.1
[M+H-H2O]+ 130.01490 120.9
[M+HCOO]- 192.01584 141.6
[M+CH3COO]- 206.03149 178.1
[M+Na-2H]- 167.99231 128.4
[M]+ 147.01709 129.4
[M]- 147.01819 129.4
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