CID 139596882

3-[(2-carboxyethyl)[(perfluoropropyl)sulfonyl]amino]-n,n,n-trimethylpropanaminium

Structural Information

Molecular Formula
C12H20F7N2O4S
SMILES
C[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H19F7N2O4S/c1-21(2,3)8-4-6-20(7-5-9(22)23)26(24,25)12(18,19)10(13,14)11(15,16)17/h4-8H2,1-3H3/p+1
InChIKey
RBDJPHYLSZMXME-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

421.1032 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11048 188.2
[M+Na]+ 444.09242 196.1
[M-H]- 420.09592 195.1
[M+NH4]+ 439.13702 197.2
[M+K]+ 460.06636 194.8
[M+H-H2O]+ 404.10046 177.3
[M+HCOO]- 466.10140 206.1
[M+CH3COO]- 480.11705 221.1
[M+Na-2H]- 442.07787 182.8
[M]+ 421.10265 187.4
[M]- 421.10375 187.4
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.