CID 7131865

874623-14-0

Structural Information

Molecular Formula
C11H12ClNO2S
SMILES
CC(=O)NC1=C(C=CC(=C1)C(=O)CCl)SC
InChI
InChI=1S/C11H12ClNO2S/c1-7(14)13-9-5-8(10(15)6-12)3-4-11(9)16-2/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
MEYMBNBCMWONRG-UHFFFAOYSA-N
Compound name
N-[5-(2-chloroacetyl)-2-methylsulfanylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.02774 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03502 153.3
[M+Na]+ 280.01696 161.4
[M-H]- 256.02046 157.4
[M+NH4]+ 275.06156 171.6
[M+K]+ 295.99090 156.9
[M+H-H2O]+ 240.02500 148.3
[M+HCOO]- 302.02594 167.1
[M+CH3COO]- 316.04159 195.3
[M+Na-2H]- 278.00241 153.7
[M]+ 257.02719 158.2
[M]- 257.02829 158.2
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

No patent data available for this compound.