CID 382244

Nsc669699

Structural Information

Molecular Formula
C12H4N2S2
SMILES
C1=CC(=CC=C1C#CSC#N)C#CSC#N
InChI
InChI=1S/C12H4N2S2/c13-9-15-7-5-11-1-2-12(4-3-11)6-8-16-10-14/h1-4H
InChIKey
VDOQRCDRHHOLPJ-UHFFFAOYSA-N
Compound name
2-[4-(2-thiocyanatoethynyl)phenyl]ethynyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.9816 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98888 170.5
[M+Na]+ 262.97082 176.6
[M-H]- 238.97432 175.3
[M+NH4]+ 258.01542 174.9
[M+K]+ 278.94476 174.5
[M+H-H2O]+ 222.97886 163.1
[M+HCOO]- 284.97980 169.7
[M+CH3COO]- 298.99545 171.4
[M+Na-2H]- 260.95627 167.2
[M]+ 239.98105 166.1
[M]- 239.98215 166.1
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.