CID 123529

1,3-diisothiocyanatopropane

Structural Information

Molecular Formula
C5H6N2S2
SMILES
C(CN=C=S)CN=C=S
InChI
InChI=1S/C5H6N2S2/c8-4-6-2-1-3-7-5-9/h1-3H2
InChIKey
HSFDFWROECINQQ-UHFFFAOYSA-N
Compound name
1,3-diisothiocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

342
Patents

157.99724 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00452 134.1
[M+Na]+ 180.98646 142.9
[M+NH4]+ 176.03106 142.6
[M+K]+ 196.96040 132.3
[M-H]- 156.98996 135.6
[M+Na-2H]- 178.97191 137.3
[M]+ 157.99669 136.4
[M]- 157.99779 136.4
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