CID 475883

1-benzyloxymethyl-2-bromo-5-phenylthio-4-propyl-1h-imidazole

Structural Information

Molecular Formula
C20H21BrN2OS
SMILES
CCCC1=C(N(C(=N1)Br)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H21BrN2OS/c1-2-9-18-19(25-17-12-7-4-8-13-17)23(20(21)22-18)15-24-14-16-10-5-3-6-11-16/h3-8,10-13H,2,9,14-15H2,1H3
InChIKey
UBXPXOGYMILJSS-UHFFFAOYSA-N
Compound name
2-bromo-1-(phenylmethoxymethyl)-5-phenylsulfanyl-4-propylimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0558 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06308 183.1
[M+Na]+ 439.04502 194.9
[M-H]- 415.04852 193.0
[M+NH4]+ 434.08962 197.8
[M+K]+ 455.01896 181.3
[M+H-H2O]+ 399.05306 181.2
[M+HCOO]- 461.05400 198.7
[M+CH3COO]- 475.06965 195.7
[M+Na-2H]- 437.03047 184.6
[M]+ 416.05525 206.9
[M]- 416.05635 206.9
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.