CID 75365437

1-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H4BrF5O
SMILES
C1=CC(=C(C=C1C(F)(F)F)OC(F)F)Br
InChI
InChI=1S/C8H4BrF5O/c9-5-2-1-4(8(12,13)14)3-6(5)15-7(10)11/h1-3,7H
InChIKey
BSRSUBVCEBLPAX-UHFFFAOYSA-N
Compound name
1-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

289.93658 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.94386 153.8
[M+Na]+ 312.92580 166.8
[M-H]- 288.92930 154.4
[M+NH4]+ 307.97040 173.1
[M+K]+ 328.89974 155.1
[M+H-H2O]+ 272.93384 150.2
[M+HCOO]- 334.93478 168.6
[M+CH3COO]- 348.95043 196.8
[M+Na-2H]- 310.91125 157.8
[M]+ 289.93603 166.7
[M]- 289.93713 166.7
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