CID 50987512

2-chloro-n-{2-[(2-cyano-2-methylethyl)sulfanyl]phenyl}acetamide

Structural Information

Molecular Formula
C12H13ClN2OS
SMILES
CC(CSC1=CC=CC=C1NC(=O)CCl)C#N
InChI
InChI=1S/C12H13ClN2OS/c1-9(7-14)8-17-11-5-3-2-4-10(11)15-12(16)6-13/h2-5,9H,6,8H2,1H3,(H,15,16)
InChIKey
BSGWPQPEFQOTTJ-UHFFFAOYSA-N
Compound name
2-chloro-N-[2-(2-cyanopropylsulfanyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0437 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05098 163.8
[M+Na]+ 291.03292 172.9
[M-H]- 267.03642 167.5
[M+NH4]+ 286.07752 179.8
[M+K]+ 307.00686 167.9
[M+H-H2O]+ 251.04096 152.0
[M+HCOO]- 313.04190 174.2
[M+CH3COO]- 327.05755 207.7
[M+Na-2H]- 289.01837 164.1
[M]+ 268.04315 162.5
[M]- 268.04425 162.5
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

No patent data available for this compound.