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

369
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 128.8
[M+Na]+ 180.98646 136.8
[M-H]- 156.98996 131.8
[M+NH4]+ 176.03106 150.9
[M+K]+ 196.96040 133.0
[M+H-H2O]+ 140.99450 122.6
[M+HCOO]- 202.99544 146.6
[M+CH3COO]- 217.01109 182.9
[M+Na-2H]- 178.97191 131.6
[M]+ 157.99669 131.3
[M]- 157.99779 131.3
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

No patent data available for this compound.