PubChemLite - Xyexgvgxngeofy-uhfffaoysa-n (C14H11F17O2S)

Structural Information

Molecular Formula

SMILES

CC(CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O

InChI

InChI=1S/C14H11F17O2S/c1-5(6(32)33)4-34-3-2-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,2-4H2,1H3,(H,32,33)

InChIKey

XYEXGVGXNGEOFY-UHFFFAOYSA-N

Compound name

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-methylpropanoic 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]+	567.02808	189.1
[M+Na]+	589.01002	192.3
[M-H]-	565.01352	193.6
[M+NH4]+	584.05462	198.1
[M+K]+	604.98396	202.9
[M+H-H2O]+	549.01806	178.1
[M+HCOO]-	611.01900	202.4
[M+CH3COO]-	625.03465	245.0
[M+Na-2H]-	586.99547	185.4
[M]+	566.02025	188.2
[M]-	566.02135	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.02808

189.1

[M+Na]+

589.01002

192.3

[M-H]-

565.01352

193.6

[M+NH4]+

584.05462

198.1

[M+K]+

604.98396

202.9

[M+H-H2O]+

549.01806

178.1

[M+HCOO]-

611.01900

202.4

[M+CH3COO]-

625.03465

245.0

[M+Na-2H]-

586.99547

185.4

[M]+

566.02025

188.2

[M]-

566.02135

188.2

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

Xyexgvgxngeofy-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe