CID 3074649

160518-39-8

Structural Information

Molecular Formula
C13H14ClN3O2S
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)CSC2=NCCN2)Cl
InChI
InChI=1S/C13H14ClN3O2S/c1-8(18)17-11-3-2-9(6-10(11)14)12(19)7-20-13-15-4-5-16-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKey
JGMOKHPMCWQSKC-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.04953 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05681 169.1
[M+Na]+ 334.03875 176.5
[M-H]- 310.04225 172.1
[M+NH4]+ 329.08335 183.3
[M+K]+ 350.01269 170.6
[M+H-H2O]+ 294.04679 162.0
[M+HCOO]- 356.04773 179.2
[M+CH3COO]- 370.06338 199.5
[M+Na-2H]- 332.02420 167.4
[M]+ 311.04898 170.8
[M]- 311.05008 170.8
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.