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
2
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 180.6
[M+Na]+ 479.06576 189.8
[M-H]- 455.06926 188.6
[M+NH4]+ 474.11036 191.9
[M+K]+ 495.03970 191.5
[M+H-H2O]+ 439.07380 172.0
[M+HCOO]- 501.07474 193.1
[M+CH3COO]- 515.09039 234.7
[M+Na-2H]- 477.05121 177.0
[M]+ 456.07599 179.5
[M]- 456.07709 179.5
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