PubChemLite - 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]+	918.09838	242.3
[M+Na]+	940.08032	241.0
[M-H]-	916.08382	248.9
[M+NH4]+	935.12492	251.8
[M+K]+	956.05426	259.1
[M+H-H2O]+	900.08836	226.6
[M+HCOO]-	962.08930	251.5
[M+CH3COO]-	976.10495	284.1
[M+Na-2H]-	938.06577	237.5
[M]+	917.09055	241.6
[M]-	917.09165	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

918.09838

242.3

[M+Na]+

940.08032

241.0

[M-H]-

916.08382

248.9

[M+NH4]+

935.12492

251.8

[M+K]+

956.05426

259.1

[M+H-H2O]+

900.08836

226.6

[M+HCOO]-

962.08930

251.5

[M+CH3COO]-

976.10495

284.1

[M+Na-2H]-

938.06577

237.5

[M]+

917.09055

241.6

[M]-

917.09165

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