CID 121003551

1301739-79-6

Structural Information

Molecular Formula
C12H15F9INO2
SMILES
CC(C)(C)OC(=O)NCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C12H15F9INO2/c1-8(2,3)25-7(24)23-5-6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6H,4-5H2,1-3H3,(H,23,24)
InChIKey
FAXXTHFQCHDQLQ-UHFFFAOYSA-N
Compound name
tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

503.00037 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.00765 189.9
[M+Na]+ 525.98959 189.6
[M-H]- 501.99309 173.7
[M+NH4]+ 521.03419 212.6
[M+K]+ 541.96353 193.2
[M+H-H2O]+ 485.99763 175.6
[M+HCOO]- 547.99857 218.6
[M+CH3COO]- 562.01422 228.1
[M+Na-2H]- 523.97504 179.8
[M]+ 502.99982 176.3
[M]- 503.00092 176.3
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

No patent data available for this compound.