CID 138394921

Dtxsid80881359

Structural Information

Molecular Formula
C12H6F17NO3
SMILES
CN(CC(=O)O)C(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H6F17NO3/c1-30(2-3(31)32)4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H2,1H3,(H,31,32)
InChIKey
LOSWPTILHZDHDR-UHFFFAOYSA-N
Compound name
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

535.0076 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.01488 176.5
[M+Na]+ 557.99682 184.1
[M-H]- 534.00032 189.4
[M+NH4]+ 553.04142 189.9
[M+K]+ 573.97076 192.1
[M+H-H2O]+ 518.00486 167.0
[M+HCOO]- 580.00580 190.3
[M+CH3COO]- 594.02145 244.3
[M+Na-2H]- 555.98227 176.3
[M]+ 535.00705 173.3
[M]- 535.00815 173.3
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

No patent data available for this compound.