CID 98452284

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorohexadecane

Structural Information

Molecular Formula
C16H13F21
SMILES
CCCCCCC(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
InChI
InChI=1S/C16H13F21/c1-2-3-4-5-6-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h2-6H2,1H3
InChIKey
SPEXSSXGHMMEEU-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-henicosafluorohexadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

604.0682 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.07548 189.7
[M+Na]+ 627.05742 194.0
[M-H]- 603.06092 196.0
[M+NH4]+ 622.10202 199.3
[M+K]+ 643.03136 206.4
[M+H-H2O]+ 587.06546 177.1
[M+HCOO]- 649.06640 208.2
[M+CH3COO]- 663.08205 255.2
[M+Na-2H]- 625.04287 188.5
[M]+ 604.06765 188.2
[M]- 604.06875 188.2
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

No patent data available for this compound.