CID 475882

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

Structural Information

Molecular Formula
C19H19BrN2OS
SMILES
CCC1=C(N(C(=N1)Br)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C19H19BrN2OS/c1-2-17-18(24-16-11-7-4-8-12-16)22(19(20)21-17)14-23-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3
InChIKey
YIEKDEHZWYSGDX-UHFFFAOYSA-N
Compound name
2-bromo-4-ethyl-1-(phenylmethoxymethyl)-5-phenylsulfanylimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.04016 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.04744 178.8
[M+Na]+ 425.02938 191.1
[M-H]- 401.03288 189.0
[M+NH4]+ 420.07398 194.1
[M+K]+ 441.00332 177.7
[M+H-H2O]+ 385.03742 177.1
[M+HCOO]- 447.03836 194.8
[M+CH3COO]- 461.05401 191.8
[M+Na-2H]- 423.01483 180.9
[M]+ 402.03961 202.3
[M]- 402.04071 202.3
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.