CID 3073037

N-(carboxymethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-n,n-dimethyloctanaminium

Structural Information

Molecular Formula
C12H13F13NO2
SMILES
C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C12H12F13NO2/c1-26(2,5-6(27)28)4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3/p+1
InChIKey
GAEUOVYQCKBCJA-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

450.07388 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08116 182.2
[M+Na]+ 473.06310 188.7
[M-H]- 449.06660 190.2
[M+NH4]+ 468.10770 190.3
[M+K]+ 489.03704 192.2
[M+H-H2O]+ 433.07114 168.2
[M+HCOO]- 495.07208 202.5
[M+CH3COO]- 509.08773 226.1
[M+Na-2H]- 471.04855 178.7
[M]+ 450.07333 179.3
[M]- 450.07443 179.3
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