CID 3074641

Ethanone, 1-(3-bromo-4-methoxyphenyl)-2-((4,5-dihydro-1h-imidazol-2-yl)thio)-, monohydrochloride

Structural Information

Molecular Formula
C12H13BrN2O2S
SMILES
COC1=C(C=C(C=C1)C(=O)CSC2=NCCN2)Br
InChI
InChI=1S/C12H13BrN2O2S/c1-17-11-3-2-8(6-9(11)13)10(16)7-18-12-14-4-5-15-12/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKey
XMQMOEIKBRWWPX-UHFFFAOYSA-N
Compound name
1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.9881 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.99538 158.0
[M+Na]+ 350.97732 169.7
[M-H]- 326.98082 164.0
[M+NH4]+ 346.02192 175.4
[M+K]+ 366.95126 157.3
[M+H-H2O]+ 310.98536 157.5
[M+HCOO]- 372.98630 171.4
[M+CH3COO]- 387.00195 197.8
[M+Na-2H]- 348.96277 159.8
[M]+ 327.98755 178.4
[M]- 327.98865 178.4
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.