CID 5081750

N-(2,3-dichlorophenyl)cyanothioformamide

Structural Information

Molecular Formula
C8H4Cl2N2S
SMILES
C1=CC(=C(C(=C1)Cl)Cl)NC(=S)C#N
InChI
InChI=1S/C8H4Cl2N2S/c9-5-2-1-3-6(8(5)10)12-7(13)4-11/h1-3H,(H,12,13)
InChIKey
MVGFPWAQOVDAJL-UHFFFAOYSA-N
Compound name
1-cyano-N-(2,3-dichlorophenyl)methanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.94722 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.95450 150.6
[M+Na]+ 252.93644 162.8
[M-H]- 228.93994 154.6
[M+NH4]+ 247.98104 168.7
[M+K]+ 268.91038 156.4
[M+H-H2O]+ 212.94448 140.9
[M+HCOO]- 274.94542 158.3
[M+CH3COO]- 288.96107 199.6
[M+Na-2H]- 250.92189 152.2
[M]+ 229.94667 148.5
[M]- 229.94777 148.5
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

patents stripe