CID 3004945

Nsc665080

Structural Information

Molecular Formula
C5Cl4N2O2S
SMILES
C(#N)S/C(=C(\C(=C(Cl)Cl)Cl)/[N+](=O)[O-])/Cl
InChI
InChI=1S/C5Cl4N2O2S/c6-2(4(7)8)3(11(12)13)5(9)14-1-10/b5-3+
InChIKey
GVCUXNOKYQGIHH-HWKANZROSA-N
Compound name
[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.84344 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.85072 161.4
[M+Na]+ 314.83266 168.8
[M-H]- 290.83616 160.2
[M+NH4]+ 309.87726 175.3
[M+K]+ 330.80660 161.3
[M+H-H2O]+ 274.84070 159.0
[M+HCOO]- 336.84164 157.1
[M+CH3COO]- 350.85729 201.3
[M+Na-2H]- 312.81811 158.6
[M]+ 291.84289 156.1
[M]- 291.84399 156.1
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.