PubChemLite - Dtxsid301033572 (C18H11F18NO7S)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1OC(C(C(F)(F)F)F)(F)F)OC(C(C(F)(F)F)F)(F)F)OC(C(C(F)(F)F)F)(F)F)C(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C18H11F18NO7S/c19-10(13(22,23)24)16(31,32)42-6-3-5(9(38)37-1-2-45(39,40)41)4-7(43-17(33,34)11(20)14(25,26)27)8(6)44-18(35,36)12(21)15(28,29)30/h3-4,10-12H,1-2H2,(H,37,38)(H,39,40,41)

InChIKey

OZJMUNMLMYJRDP-UHFFFAOYSA-N

Compound name

2-[[3,4,5-tris(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]amino]ethanesulfonic acid

Related CIDs

2D Structure

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]+	728.00418	207.6
[M+Na]+	749.98612	212.6
[M-H]-	725.98962	219.2
[M+NH4]+	745.03072	221.5
[M+K]+	765.96006	220.4
[M+H-H2O]+	709.99416	199.3
[M+HCOO]-	771.99510	218.9
[M+CH3COO]-	786.01075	266.5
[M+Na-2H]-	747.97157	203.1
[M]+	726.99635	203.0
[M]-	726.99745	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.00418

207.6

[M+Na]+

749.98612

212.6

[M-H]-

725.98962

219.2

[M+NH4]+

745.03072

221.5

[M+K]+

765.96006

220.4

[M+H-H2O]+

709.99416

199.3

[M+HCOO]-

771.99510

218.9

[M+CH3COO]-

786.01075

266.5

[M+Na-2H]-

747.97157

203.1

[M]+

726.99635

203.0

[M]-

726.99745

203.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dtxsid301033572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe