CID 139597478

Pfsmsbtd n=3

Structural Information

Molecular Formula
C12H22F7N2O5S2
SMILES
CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H21F7N2O5S2/c1-20(6-4-7-21(2,3)8-5-9-27(22,23)24)28(25,26)12(18,19)10(13,14)11(15,16)17/h4-9H2,1-3H3/p+1
InChIKey
VMDLDGNHALSQHL-UHFFFAOYSA-O
Compound name
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

471.08585 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.09313 192.0
[M+Na]+ 494.07507 196.9
[M-H]- 470.07857 197.5
[M+NH4]+ 489.11967 200.7
[M+K]+ 510.04901 197.6
[M+H-H2O]+ 454.08311 179.2
[M+HCOO]- 516.08405 211.7
[M+CH3COO]- 530.09970 225.6
[M+Na-2H]- 492.06052 185.7
[M]+ 471.08530 194.1
[M]- 471.08640 194.1
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.