CID 11468993

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-dotetracontafluoro-12,16-diiodoheptacosane

Structural Information

Molecular Formula
C27H12F42I2
SMILES
C(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)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/C27H12F42I2/c28-8(29,10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)20(52,53)22(56,57)24(60,61)26(64,65)66)4-6(70)2-1-3-7(71)5-9(30,31)11(34,35)13(38,39)15(42,43)17(46,47)19(50,51)21(54,55)23(58,59)25(62,63)27(67,68)69/h6-7H,1-5H2
InChIKey
KPVZOQDUNQYHOB-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-dotetracontafluoro-12,16-diiodoheptacosane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1387.8358 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1388.8431 314.8
[M+Na]+ 1410.8250 315.6
[M-H]- 1386.8285 324.3
[M+NH4]+ 1405.8696 323.3
[M+K]+ 1426.7990 327.4
[M+H-H2O]+ 1370.8331 306.0
[M+HCOO]- 1432.8340 320.8
[M+CH3COO]- 1446.8497 277.0
[M+Na-2H]- 1408.8105 314.7
[M]+ 1387.8353 307.6
[M]- 1387.8363 307.6
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.