CID 11528349

1-isothiocyanato-2-(methylsulfanyl)ethane

Structural Information

Molecular Formula
C4H7NS2
SMILES
CSCCN=C=S
InChI
InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3
InChIKey
NRORKJAOHOBIMQ-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methylsulfanylethane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

133.002 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.009276 122.2
[M+Na]+ 155.991218 130.4
[M-H]- 131.994724 124.1
[M+NH4]+ 151.035823 145.1
[M+K]+ 171.965158 127.5
[M+H-H2O]+ 115.999260 116.9
[M+HCOO]- 178.000201 137.7
[M+CH3COO]- 192.015851 175.2
[M+Na-2H]- 153.976666 124.6
[M]+ 133.00145142 124.9
[M]- 133.00254858 124.9
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