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 162.1
[M+Na]+ 291.03292 173.0
[M-H]- 267.03642 166.4
[M+NH4]+ 286.07752 178.8
[M+K]+ 307.00686 167.8
[M+H-H2O]+ 251.04096 150.8
[M+HCOO]- 313.04190 173.4
[M+CH3COO]- 327.05755 209.1
[M+Na-2H]- 289.01837 162.2
[M]+ 268.04315 162.0
[M]- 268.04425 162.0
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.