CID 3021560

Brn 4752047

Structural Information

Molecular Formula
C14H13BrN2O
SMILES
COC1=C(C2=C(CCC(=C2)N3C=CN=C3)C=C1)Br
InChI
InChI=1S/C14H13BrN2O/c1-18-13-5-3-10-2-4-11(8-12(10)14(13)15)17-7-6-16-9-17/h3,5-9H,2,4H2,1H3
InChIKey
SPYGPVJHZUPOAQ-UHFFFAOYSA-N
Compound name
1-(8-bromo-7-methoxy-3,4-dihydronaphthalen-2-yl)imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

304.02112 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02840 162.3
[M+Na]+ 327.01034 174.7
[M-H]- 303.01384 170.1
[M+NH4]+ 322.05494 181.4
[M+K]+ 342.98428 163.1
[M+H-H2O]+ 287.01838 160.9
[M+HCOO]- 349.01932 181.2
[M+CH3COO]- 363.03497 176.4
[M+Na-2H]- 324.99579 168.2
[M]+ 304.02057 181.7
[M]- 304.02167 181.7
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

patents stripe