CID 11192147

12-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane

Structural Information

Molecular Formula
C12H8BrF17
SMILES
C(CCBr)CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H8BrF17/c13-4-2-1-3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h1-4H2
InChIKey
MGKUEUKJRIEPLH-UHFFFAOYSA-N
Compound name
12-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

553.9538 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.96108 197.3
[M+Na]+ 576.94302 202.8
[M-H]- 552.94652 200.9
[M+NH4]+ 571.98762 204.8
[M+K]+ 592.91696 210.9
[M+H-H2O]+ 536.95106 217.4
[M+HCOO]- 598.95200 215.6
[M+CH3COO]- 612.96765 241.6
[M+Na-2H]- 574.92847 194.8
[M]+ 553.95325 195.2
[M]- 553.95435 195.2
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