CID 101591538

3-(4-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzamido)-n,n,n-trimethylpropan-1-aminium iodide

Structural Information

Molecular Formula
C22H20F17N2O2
SMILES
C[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)OC(=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F
InChI
InChI=1S/C22H19F17N2O2/c1-41(2,3)10-4-9-40-15(42)11-5-7-12(8-6-11)43-14(18(25,26)27)13(16(23,19(28,29)30)20(31,32)33)17(24,21(34,35)36)22(37,38)39/h5-8H,4,9-10H2,1-3H3/p+1
InChIKey
ZYBIBESAGOMJGV-UHFFFAOYSA-O
Compound name
3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

667.1253 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.13258 220.1
[M+Na]+ 690.11452 229.4
[M-H]- 666.11802 233.9
[M+NH4]+ 685.15912 233.5
[M+K]+ 706.08846 235.0
[M+H-H2O]+ 650.12256 206.9
[M+HCOO]- 712.12350 237.7
[M+CH3COO]- 726.13915 261.1
[M+Na-2H]- 688.09997 216.3
[M]+ 667.12475 213.4
[M]- 667.12585 213.4
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.