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

13
Patents

133.002 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.00928 122.2
[M+Na]+ 155.99122 130.4
[M-H]- 131.99472 124.1
[M+NH4]+ 151.03582 145.1
[M+K]+ 171.96516 127.5
[M+H-H2O]+ 115.99926 116.9
[M+HCOO]- 178.00020 137.7
[M+CH3COO]- 192.01585 175.2
[M+Na-2H]- 153.97667 124.6
[M]+ 133.00145 124.9
[M]- 133.00255 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