CID 6477110

Nsc636958

Structural Information

Molecular Formula
C17H13BrO2
SMILES
CC(=O)/C(=C\C1=CC=C(C=C1)Br)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H13BrO2/c1-12(19)16(11-13-7-9-15(18)10-8-13)17(20)14-5-3-2-4-6-14/h2-11H,1H3/b16-11+
InChIKey
NRIKPQQQXLNGFG-LFIBNONCSA-N
Compound name
(2E)-2-[(4-bromophenyl)methylidene]-1-phenylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0099 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.01718 168.0
[M+Na]+ 350.99912 177.0
[M-H]- 327.00262 176.6
[M+NH4]+ 346.04372 185.1
[M+K]+ 366.97306 165.0
[M+H-H2O]+ 311.00716 166.8
[M+HCOO]- 373.00810 186.9
[M+CH3COO]- 387.02375 204.6
[M+Na-2H]- 348.98457 171.0
[M]+ 328.00935 185.9
[M]- 328.01045 185.9
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.