CID 138394392

N-[3-(dimethylamino)propyl]-n-[(undecafluoropentyl)sulfonyl]-beta-alanine

Structural Information

Molecular Formula
C13H17F11N2O4S
SMILES
CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H17F11N2O4S/c1-25(2)5-3-6-26(7-4-8(27)28)31(29,30)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h3-7H2,1-2H3,(H,27,28)
InChIKey
JCMFYPBVZPTDNQ-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

506.07333 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.08061 185.2
[M+Na]+ 529.06255 193.7
[M-H]- 505.06605 194.8
[M+NH4]+ 524.10715 197.7
[M+K]+ 545.03649 197.8
[M+H-H2O]+ 489.07059 177.8
[M+HCOO]- 551.07153 197.6
[M+CH3COO]- 565.08718 242.9
[M+Na-2H]- 527.04800 181.8
[M]+ 506.07278 183.9
[M]- 506.07388 183.9
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.