CID 3054914

1-beta-(4-brom-3-methylphenylthiomethoxy-2,4-dichlorphenaethyl)-imidazol-nitrat [german]

Structural Information

Molecular Formula
C19H17BrCl2N2OS
SMILES
CC1=C(C=CC(=C1)SCOC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Br
InChI
InChI=1S/C19H17BrCl2N2OS/c1-13-8-15(3-5-17(13)20)26-12-25-19(10-24-7-6-23-11-24)16-4-2-14(21)9-18(16)22/h2-9,11,19H,10,12H2,1H3
InChIKey
PQFLAICXUGKBII-UHFFFAOYSA-N
Compound name
1-[2-[(4-bromo-3-methylphenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.9622 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.96948 192.4
[M+Na]+ 492.95142 199.3
[M+NH4]+ 487.99602 197.4
[M+K]+ 508.92536 195.4
[M-H]- 468.95492 195.9
[M+Na-2H]- 490.93687 197.6
[M]+ 469.96165 194.4
[M]- 469.96275 194.4
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.