CID 5252822

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)piperazine

Structural Information

Molecular Formula
C12H9F17N2O2S
SMILES
C1CN(CCN1)S(=O)(=O)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
InChI
InChI=1S/C12H9F17N2O2S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)34(32,33)31-3-1-30-2-4-31/h30H,1-4H2
InChIKey
SJOOJYBVDNVFLP-UHFFFAOYSA-N
Compound name
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

70
Patents

568.01135 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.01863 208.8
[M+Na]+ 591.00057 214.8
[M-H]- 567.00407 190.6
[M+NH4]+ 586.04517 181.5
[M+K]+ 606.97451 210.0
[M+H-H2O]+ 551.00861 191.6
[M+HCOO]- 613.00955 197.0
[M+CH3COO]- 627.02520 240.4
[M+Na-2H]- 588.98602 211.3
[M]+ 568.01080 180.7
[M]- 568.01190 180.7
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

patents stripe