CID 44178077

939825-12-4

Structural Information

Molecular Formula
C15H17BrN2O2
SMILES
C1COC(O1)(CCC2=CC=C(C=C2)Br)CN3C=CN=C3
InChI
InChI=1S/C15H17BrN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
InChIKey
AKRPSFVFWQTUDK-UHFFFAOYSA-N
Compound name
1-[[2-[2-(4-bromophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

336.04733 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05461 169.9
[M+Na]+ 359.03655 180.2
[M-H]- 335.04005 180.5
[M+NH4]+ 354.08115 187.2
[M+K]+ 375.01049 171.9
[M+H-H2O]+ 319.04459 169.2
[M+HCOO]- 381.04553 188.0
[M+CH3COO]- 395.06118 183.5
[M+Na-2H]- 357.02200 174.6
[M]+ 336.04678 190.1
[M]- 336.04788 190.1
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.