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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	460.007126	168.0
[M+Na]+	481.989068	173.7
[M-H]-	457.992574	173.9
[M+NH4]+	477.033673	174.3
[M+K]+	497.963008	177.0
[M+H-H2O]+	441.997110	165.7
[M+HCOO]-	503.998051	174.8
[M+CH3COO]-	518.013701	225.1
[M+Na-2H]-	479.974516	175.6
[M]+	458.99930142	162.9
[M]-	459.00039858	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.