CID 18362323

Schembl7956159

Structural Information

Molecular Formula

C₁₁H₁₀F₁₃NO₄S

SMILES

CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C11H10F13NO4S/c1-2-3-25(4-5(26)27)30(28,29)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2-4H2,1H3,(H,26,27)

InChIKey

UTEIOZHLEBASND-UHFFFAOYSA-N

Compound name

2-[propyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 499.0123 Da
Monoisotopic Mass: 4.6
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]+	500.019576	174.5
[M+Na]+	522.001518	180.6
[M-H]-	498.005024	183.0
[M+NH4]+	517.046123	185.7
[M+K]+	537.975458	186.4
[M+H-H2O]+	482.009560	165.4
[M+HCOO]-	544.010501	190.3
[M+CH3COO]-	558.026151	235.5
[M+Na-2H]-	519.986966	171.9
[M]+	499.01175142	174.5
[M]-	499.01284858	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe