CID 10966

Ethyl isothiocyanate

Structural Information

Molecular Formula
C3H5NS
SMILES
CCN=C=S
InChI
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
InChIKey
HBNYJWAFDZLWRS-UHFFFAOYSA-N
Compound name
isothiocyanatoethane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

15
References

3945
Patents

87.01427 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 88.021546 115.4
[M+Na]+ 110.00349 126.3
[M+NH4]+ 105.04809 124.9
[M+K]+ 125.97743 117.9
[M-H]- 86.006994 116.7
[M+Na-2H]- 107.98894 120.3
[M]+ 87.013721 117.6
[M]- 87.014819 117.6
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