CID 88013

2-(4-chlorophenyl)-2-oxoethyl thiocyanate

Structural Information

Molecular Formula
C9H6ClNOS
SMILES
C1=CC(=CC=C1C(=O)CSC#N)Cl
InChI
InChI=1S/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
InChIKey
JSIQRJQKMVTGJN-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenyl)-2-oxoethyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

210.98586 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.99314 145.8
[M+Na]+ 233.97508 157.4
[M-H]- 209.97858 150.2
[M+NH4]+ 229.01968 164.3
[M+K]+ 249.94902 152.4
[M+H-H2O]+ 193.98312 134.9
[M+HCOO]- 255.98406 157.2
[M+CH3COO]- 269.99971 195.3
[M+Na-2H]- 231.96053 148.2
[M]+ 210.98531 144.9
[M]- 210.98641 144.9
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