CID 20029265

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotridecane

Structural Information

Molecular Formula
C13H6F21I
SMILES
CC(CC(C(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)(F)F)(F)F)I
InChI
InChI=1S/C13H6F21I/c1-3(35)2-4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,2H2,1H3
InChIKey
RMLPULXLJZBQLW-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotridecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

687.9179 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.92518 216.3
[M+Na]+ 710.90712 221.4
[M-H]- 686.91062 224.0
[M+NH4]+ 705.95172 226.9
[M+K]+ 726.88106 232.8
[M+H-H2O]+ 670.91516 204.7
[M+HCOO]- 732.91610 232.2
[M+CH3COO]- 746.93175 254.3
[M+Na-2H]- 708.89257 214.3
[M]+ 687.91735 213.1
[M]- 687.91845 213.1
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