CID 3054908

71821-15-3

Structural Information

Molecular Formula
C18H15BrCl2N2OS
SMILES
C1=CC(=CC=C1SCOC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Br
InChI
InChI=1S/C18H15BrCl2N2OS/c19-13-1-4-15(5-2-13)25-12-24-18(10-23-8-7-22-11-23)16-6-3-14(20)9-17(16)21/h1-9,11,18H,10,12H2
InChIKey
NKFBIKRSAFFCMW-UHFFFAOYSA-N
Compound name
1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.94656 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.95384 183.0
[M+Na]+ 478.93578 196.5
[M-H]- 454.93928 192.7
[M+NH4]+ 473.98038 197.5
[M+K]+ 494.90972 181.6
[M+H-H2O]+ 438.94382 182.2
[M+HCOO]- 500.94476 189.0
[M+CH3COO]- 514.96041 195.4
[M+Na-2H]- 476.92123 183.9
[M]+ 455.94601 208.4
[M]- 455.94711 208.4
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.