CID 165362492

Dtxsid101348624

Structural Information

Molecular Formula
C11H8F11NO4S
SMILES
C(C(C(=O)O)N)S/C(=C\C(=O)O)/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H8F11NO4S/c12-7(13,4(1-5(24)25)28-2-3(23)6(26)27)8(14,15)9(16,17)10(18,19)11(20,21)22/h1,3H,2,23H2,(H,24,25)(H,26,27)/b4-1-
InChIKey
QMDYXMOEPGMMQX-RJRFIUFISA-N
Compound name
(Z)-3-(2-amino-2-carboxyethyl)sulfanyl-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

458.99985 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.00713 168.0
[M+Na]+ 481.98907 173.7
[M-H]- 457.99257 173.9
[M+NH4]+ 477.03367 174.3
[M+K]+ 497.96301 177.0
[M+H-H2O]+ 441.99711 165.7
[M+HCOO]- 503.99805 174.8
[M+CH3COO]- 518.01370 225.1
[M+Na-2H]- 479.97452 175.6
[M]+ 458.99930 162.9
[M]- 459.00040 162.9
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.