CID 3544484

1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene

Structural Information

Molecular Formula
C12H4ClF13O2S
SMILES
C1=CC(=CC=C1S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C12H4ClF13O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H
InChIKey
WIAOFRAJPPTYEE-UHFFFAOYSA-N
Compound name
1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

493.94128 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.94856 186.2
[M+Na]+ 516.93050 196.4
[M-H]- 492.93400 175.6
[M+NH4]+ 511.97510 193.9
[M+K]+ 532.90444 190.0
[M+H-H2O]+ 476.93854 171.6
[M+HCOO]- 538.93948 177.8
[M+CH3COO]- 552.95513 230.1
[M+Na-2H]- 514.91595 189.6
[M]+ 493.94073 171.8
[M]- 493.94183 171.8
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.