CID 19388

1,2-diisothiocyanatoethane

Structural Information

Molecular Formula
C4H4N2S2
SMILES
C(CN=C=S)N=C=S
InChI
InChI=1S/C4H4N2S2/c7-3-5-1-2-6-4-8/h1-2H2
InChIKey
KVUYSIIZYQUVMT-UHFFFAOYSA-N
Compound name
1,2-diisothiocyanatoethane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1241
Patents

143.9816 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.98888 124.7
[M+Na]+ 166.97082 133.0
[M-H]- 142.97432 127.8
[M+NH4]+ 162.01542 147.2
[M+K]+ 182.94476 129.5
[M+H-H2O]+ 126.97886 118.6
[M+HCOO]- 188.97980 142.7
[M+CH3COO]- 202.99545 179.9
[M+Na-2H]- 164.95627 127.9
[M]+ 143.98105 126.8
[M]- 143.98215 126.8
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