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 187.4
[M+Na]+ 492.95142 201.3
[M-H]- 468.95492 197.3
[M+NH4]+ 487.99602 201.7
[M+K]+ 508.92536 186.1
[M+H-H2O]+ 452.95946 186.6
[M+HCOO]- 514.96040 193.1
[M+CH3COO]- 528.97605 199.6
[M+Na-2H]- 490.93687 187.2
[M]+ 469.96165 213.4
[M]- 469.96275 213.4
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.