CID 56604433

2-bromo-1,1,1-trifluoro-3-methylbutane

Structural Information

Molecular Formula
C5H8BrF3
SMILES
CC(C)C(C(F)(F)F)Br
InChI
InChI=1S/C5H8BrF3/c1-3(2)4(6)5(7,8)9/h3-4H,1-2H3
InChIKey
ZOPGBRVDWFPISZ-UHFFFAOYSA-N
Compound name
2-bromo-1,1,1-trifluoro-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

203.97615 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98343 137.8
[M+Na]+ 226.96537 149.1
[M-H]- 202.96887 137.6
[M+NH4]+ 222.00997 160.4
[M+K]+ 242.93931 139.2
[M+H-H2O]+ 186.97341 136.9
[M+HCOO]- 248.97435 153.1
[M+CH3COO]- 262.99000 184.5
[M+Na-2H]- 224.95082 142.5
[M]+ 203.97560 151.5
[M]- 203.97670 151.5
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

patents stripe