CID 134499116

Schembl20140184

Structural Information

Molecular Formula

C₉H₆BrF₃O₃

SMILES

COC1=CC(=C(C=C1C=O)Br)OC(F)(F)F

InChI

InChI=1S/C9H6BrF3O3/c1-15-7-3-8(16-9(11,12)13)6(10)2-5(7)4-14/h2-4H,1H3

InChIKey

YHQNBZQLYKJHRC-UHFFFAOYSA-N

Compound name

5-bromo-2-methoxy-4-(trifluoromethoxy)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 297.94525 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.95253	153.2
[M+Na]+	320.93447	166.8
[M-H]-	296.93797	156.5
[M+NH4]+	315.97907	172.6
[M+K]+	336.90841	155.9
[M+H-H2O]+	280.94251	151.0
[M+HCOO]-	342.94345	171.3
[M+CH3COO]-	356.95910	197.4
[M+Na-2H]-	318.91992	158.9
[M]+	297.94470	172.0
[M]-	297.94580	172.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe