CID 3074663

160518-47-8

Structural Information

Molecular Formula
C16H21ClN2O2S
SMILES
CCCCOC1=C(C=C(C=C1)C(=O)CSC2=NCCN2C)Cl
InChI
InChI=1S/C16H21ClN2O2S/c1-3-4-9-21-15-6-5-12(10-13(15)17)14(20)11-22-16-18-7-8-19(16)2/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKey
VVXUMNCZLIFSAT-UHFFFAOYSA-N
Compound name
1-(4-butoxy-3-chlorophenyl)-2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.10123 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10851 178.7
[M+Na]+ 363.09045 187.0
[M-H]- 339.09395 182.8
[M+NH4]+ 358.13505 193.2
[M+K]+ 379.06439 181.5
[M+H-H2O]+ 323.09849 171.1
[M+HCOO]- 385.09943 189.1
[M+CH3COO]- 399.11508 207.6
[M+Na-2H]- 361.07590 175.4
[M]+ 340.10068 185.7
[M]- 340.10178 185.7
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.