CID 105451

3-(perfluoroheptanesulfonamido)-n,n,n-trimethylpropan-1-aminium

Structural Information

Molecular Formula
C13H16F15N2O2S
SMILES
C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H16F15N2O2S/c1-30(2,3)6-4-5-29-33(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h29H,4-6H2,1-3H3/q+1
InChIKey
QHNLSCKDDZDPTI-UHFFFAOYSA-N
Compound name
trimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

549.0693 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.07658 200.8
[M+Na]+ 572.05852 205.9
[M-H]- 548.06202 210.5
[M+NH4]+ 567.10312 210.2
[M+K]+ 588.03246 212.4
[M+H-H2O]+ 532.06656 183.8
[M+HCOO]- 594.06750 222.1
[M+CH3COO]- 608.08315 242.6
[M+Na-2H]- 570.04397 196.4
[M]+ 549.06875 199.3
[M]- 549.06985 199.3
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.