CID 10697027

1-(heptadecafluorooctyl)-4-methylbenzene

Structural Information

Molecular Formula
C15H7F17
SMILES
CC1=CC=C(C=C1)C(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/C15H7F17/c1-6-2-4-7(5-3-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-5H,1H3
InChIKey
MTNQRVPPULDKMX-UHFFFAOYSA-N
Compound name
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

510.02762 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.03490 204.6
[M+Na]+ 533.01684 214.2
[M-H]- 509.02034 190.8
[M+NH4]+ 528.06144 210.3
[M+K]+ 548.99078 208.8
[M+H-H2O]+ 493.02488 187.5
[M+HCOO]- 555.02582 197.6
[M+CH3COO]- 569.04147 240.8
[M+Na-2H]- 531.00229 206.0
[M]+ 510.02707 178.8
[M]- 510.02817 178.8
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