CID 10203986

405074-81-9

Structural Information

Molecular Formula
C9HF11O4S2
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9HF11O4S2/c10-2-1(3(11)5(13)6(14)4(2)12)7(25(21,22)8(15,16)17)26(23,24)9(18,19)20/h7H
InChIKey
RLLDXJXYMKTGPV-UHFFFAOYSA-N
Compound name
1-[bis(trifluoromethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

445.91406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.92134 172.2
[M+Na]+ 468.90328 183.6
[M-H]- 444.90678 162.9
[M+NH4]+ 463.94788 181.4
[M+K]+ 484.87722 177.3
[M+H-H2O]+ 428.91132 158.0
[M+HCOO]- 490.91226 168.9
[M+CH3COO]- 504.92791 222.2
[M+Na-2H]- 466.88873 170.5
[M]+ 445.91351 162.7
[M]- 445.91461 162.7
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

patents stripe