CID 15251601

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

Structural Information

Molecular Formula
C12H17F9N2O4S
SMILES
CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25)
InChIKey
GYXGVPIUSNEEIR-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

456.07654 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.08382 200.1
[M+Na]+ 479.06576 198.5
[M+NH4]+ 474.11036 198.0
[M+K]+ 495.03970 196.7
[M-H]- 455.06926 191.0
[M+Na-2H]- 477.05121 195.5
[M]+ 456.07599 197.0
[M]- 456.07709 197.0
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