CID 81751

Refchem:1080538

Structural Information

Molecular Formula
C5H6N2S2
SMILES
C(CSC#N)CSC#N
InChI
InChI=1S/C5H6N2S2/c6-4-8-2-1-3-9-5-7/h1-3H2
InChIKey
REUWYUITIHLJNM-UHFFFAOYSA-N
Compound name
3-thiocyanatopropyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

157.99724 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00452 147.4
[M+Na]+ 180.98646 157.4
[M-H]- 156.98996 151.7
[M+NH4]+ 176.03106 162.4
[M+K]+ 196.96040 156.9
[M+H-H2O]+ 140.99450 133.9
[M+HCOO]- 202.99544 153.2
[M+CH3COO]- 217.01109 210.5
[M+Na-2H]- 178.97191 147.9
[M]+ 157.99669 142.7
[M]- 157.99779 142.7
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.