CID 60113689

8-bromo-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid

Structural Information

Molecular Formula
C11H6BrF3O3
SMILES
C1=CC2=C(C(=C1)Br)OC(C(=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H6BrF3O3/c12-7-3-1-2-5-4-6(10(16)17)9(11(13,14)15)18-8(5)7/h1-4,9H,(H,16,17)
InChIKey
YPEDILMJYOMZNS-UHFFFAOYSA-N
Compound name
8-bromo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

321.94525 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.95253 163.3
[M+Na]+ 344.93447 175.6
[M-H]- 320.93797 166.4
[M+NH4]+ 339.97907 180.5
[M+K]+ 360.90841 164.8
[M+H-H2O]+ 304.94251 161.3
[M+HCOO]- 366.94345 175.9
[M+CH3COO]- 380.95910 199.6
[M+Na-2H]- 342.91992 168.9
[M]+ 321.94470 178.7
[M]- 321.94580 178.7
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