CID 12040578

1-bromo-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

Structural Information

Molecular Formula
C9H4BrF7
SMILES
C1=CC(=CC(=C1)Br)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9H4BrF7/c10-6-3-1-2-5(4-6)7(11,8(12,13)14)9(15,16)17/h1-4H
InChIKey
LORVCBHYPNKHCQ-UHFFFAOYSA-N
Compound name
1-bromo-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

323.93845 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.94573 165.6
[M+Na]+ 346.92767 178.7
[M-H]- 322.93117 163.9
[M+NH4]+ 341.97227 183.4
[M+K]+ 362.90161 166.0
[M+H-H2O]+ 306.93571 161.0
[M+HCOO]- 368.93665 175.8
[M+CH3COO]- 382.95230 201.8
[M+Na-2H]- 344.91312 170.7
[M]+ 323.93790 173.7
[M]- 323.93900 173.7
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