CID 3074645

160518-37-6

Structural Information

Molecular Formula
C16H21ClN2O2S
SMILES
CCCCCOC1=C(C=C(C=C1)C(=O)CSC2=NCCN2)Cl
InChI
InChI=1S/C16H21ClN2O2S/c1-2-3-4-9-21-15-6-5-12(10-13(15)17)14(20)11-22-16-18-7-8-19-16/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,19)
InChIKey
BBLDQLGTOVIMOT-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-pentoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.10123 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10851 178.5
[M+Na]+ 363.09045 185.5
[M-H]- 339.09395 180.9
[M+NH4]+ 358.13505 192.1
[M+K]+ 379.06439 179.1
[M+H-H2O]+ 323.09849 170.9
[M+HCOO]- 385.09943 187.5
[M+CH3COO]- 399.11508 203.9
[M+Na-2H]- 361.07590 175.6
[M]+ 340.10068 183.3
[M]- 340.10178 183.3
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.