CID 22002837

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

Structural Information

Molecular Formula
C12H9F17
SMILES
CCCCC(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/C12H9F17/c1-2-3-4-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-4H2,1H3
InChIKey
QMHWVMOTZAJPCO-UHFFFAOYSA-N
Compound name
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

1
References

147
Patents

476.04327 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.05055 168.1
[M+Na]+ 499.03249 174.1
[M-H]- 475.03599 172.3
[M+NH4]+ 494.07709 176.1
[M+K]+ 515.00643 182.4
[M+H-H2O]+ 459.04053 157.8
[M+HCOO]- 521.04147 188.4
[M+CH3COO]- 535.05712 236.3
[M+Na-2H]- 497.01794 167.3
[M]+ 476.04272 167.4
[M]- 476.04382 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe