CID 2404972

2-chloro-n-[4-(cyanosulfanyl)-2-ethyl-6-methylphenyl]acetamide

Structural Information

Molecular Formula
C12H13ClN2OS
SMILES
CCC1=C(C(=CC(=C1)SC#N)C)NC(=O)CCl
InChI
InChI=1S/C12H13ClN2OS/c1-3-9-5-10(17-7-14)4-8(2)12(9)15-11(16)6-13/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKey
ZDIFNNHLAFCJRG-UHFFFAOYSA-N
Compound name
[4-[(2-chloroacetyl)amino]-3-ethyl-5-methylphenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

268.0437 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05098 153.2
[M+Na]+ 291.03292 164.8
[M+NH4]+ 286.07752 158.1
[M+K]+ 307.00686 153.4
[M-H]- 267.03642 148.5
[M+Na-2H]- 289.01837 156.2
[M]+ 268.04315 153.3
[M]- 268.04425 153.3
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

No patent data available for this compound.