CID 180568

2,4,5-trichloro-6-sulfanylbenzene-1,3-dicarbonitrile

Structural Information

Molecular Formula
C8HCl3N2S
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)S
InChI
InChI=1S/C8HCl3N2S/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
InChIKey
KGMXSMDGCRJARP-UHFFFAOYSA-N
Compound name
2,4,5-trichloro-6-sulfanylbenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4
Patents

261.8926 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.899876 160.2
[M+Na]+ 284.881818 174.3
[M-H]- 260.885324 165.1
[M+NH4]+ 279.926423 173.8
[M+K]+ 300.855758 168.7
[M+H-H2O]+ 244.889860 149.4
[M+HCOO]- 306.890801 161.1
[M+CH3COO]- 320.906451 222.0
[M+Na-2H]- 282.867266 159.4
[M]+ 261.89205142 156.8
[M]- 261.89314858 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe