CID 5351389

Nsc643163

Structural Information

Molecular Formula
C18H16BrNO
SMILES
CN(C)C1=C(C=C(C=C1)/C=C/2\CC3=CC=CC=C3C2=O)Br
InChI
InChI=1S/C18H16BrNO/c1-20(2)17-8-7-12(10-16(17)19)9-14-11-13-5-3-4-6-15(13)18(14)21/h3-10H,11H2,1-2H3/b14-9+
InChIKey
FUMBCVQBUYLADV-NTEUORMPSA-N
Compound name
(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

341.04153 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04881 175.6
[M+Na]+ 364.03075 186.9
[M-H]- 340.03425 187.0
[M+NH4]+ 359.07535 196.1
[M+K]+ 380.00469 174.5
[M+H-H2O]+ 324.03879 174.4
[M+HCOO]- 386.03973 197.1
[M+CH3COO]- 400.05538 212.7
[M+Na-2H]- 362.01620 178.3
[M]+ 341.04098 194.5
[M]- 341.04208 194.5
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.