CID 59024467

7-bromo-1,1,1-trifluoroheptane

Structural Information

Molecular Formula
C7H12BrF3
SMILES
C(CCCBr)CCC(F)(F)F
InChI
InChI=1S/C7H12BrF3/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2
InChIKey
MAVWSBRIGMANIP-UHFFFAOYSA-N
Compound name
7-bromo-1,1,1-trifluoroheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

232.00745 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01473 146.8
[M+Na]+ 254.99667 157.7
[M-H]- 231.00017 146.0
[M+NH4]+ 250.04127 168.5
[M+K]+ 270.97061 146.5
[M+H-H2O]+ 215.00471 145.3
[M+HCOO]- 277.00565 163.2
[M+CH3COO]- 291.02130 188.6
[M+Na-2H]- 252.98212 152.7
[M]+ 232.00690 162.5
[M]- 232.00800 162.5
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