Ns00006988 (C24H25F26NO2S2)

Structural Information

Molecular Formula

SMILES

CC(CCN(CCO)CCO)(SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C24H25F26NO2S2/c1-12(2-5-51(6-8-52)7-9-53,54-10-3-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)55-11-4-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h52-53H,2-11H2,1H3

InChIKey

PQSVAZSOMXXRKK-UHFFFAOYSA-N

Compound name

2-[3,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butyl-(2-hydroxyethyl)amino]ethanol

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]+	918.098376	242.3
[M+Na]+	940.080318	241.0
[M-H]-	916.083824	248.9
[M+NH4]+	935.124923	251.8
[M+K]+	956.054258	259.1
[M+H-H2O]+	900.088360	226.6
[M+HCOO]-	962.089301	251.5
[M+CH3COO]-	976.104951	284.1
[M+Na-2H]-	938.065766	237.5
[M]+	917.09055142	241.6
[M]-	917.09164858	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

918.098376

242.3

[M+Na]+

940.080318

241.0

[M-H]-

916.083824

248.9

[M+NH4]+

935.124923

251.8

[M+K]+

956.054258

259.1

[M+H-H2O]+

900.088360

226.6

[M+HCOO]-

962.089301

251.5

[M+CH3COO]-

976.104951

284.1

[M+Na-2H]-

938.065766

237.5

[M]+

917.09055142

241.6

[M]-

917.09164858

241.6

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

Ns00006988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe