CID 361886

Nsc625231

Structural Information

Molecular Formula
C7H4N2OS2
SMILES
C1C(=O)CSC(=C(C#N)C#N)S1
InChI
InChI=1S/C7H4N2OS2/c8-1-5(2-9)7-11-3-6(10)4-12-7/h3-4H2
InChIKey
XNITVWZEBDBRPI-UHFFFAOYSA-N
Compound name
2-(5-oxo-1,3-dithian-2-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.9765 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.98378 161.5
[M+Na]+ 218.96572 171.4
[M-H]- 194.96922 166.9
[M+NH4]+ 214.01032 175.2
[M+K]+ 234.93966 168.5
[M+H-H2O]+ 178.97376 147.9
[M+HCOO]- 240.97470 164.9
[M+CH3COO]- 254.99035 212.7
[M+Na-2H]- 216.95117 159.9
[M]+ 195.97595 152.8
[M]- 195.97705 152.8
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.