61726-45-2 (C14H10F21O3P)

Structural Information

Molecular Formula

SMILES

COP(=O)(CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC

InChI

InChI=1S/C14H10F21O3P/c1-37-39(36,38-2)4-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h3-4H2,1-2H3

InChIKey

UJGOERJAHVHANM-UHFFFAOYSA-N

Compound name

12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

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]+	657.010506	200.4
[M+Na]+	678.992448	203.3
[M-H]-	654.995954	210.6
[M+NH4]+	674.037053	213.1
[M+K]+	694.966388	215.0
[M+H-H2O]+	639.000490	182.0
[M+HCOO]-	701.001431	220.2
[M+CH3COO]-	715.017081	259.3
[M+Na-2H]-	676.977896	197.0
[M]+	656.00268142	199.2
[M]-	656.00377858	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.010506

200.4

[M+Na]+

678.992448

203.3

[M-H]-

654.995954

210.6

[M+NH4]+

674.037053

213.1

[M+K]+

694.966388

215.0

[M+H-H2O]+

639.000490

182.0

[M+HCOO]-

701.001431

220.2

[M+CH3COO]-

715.017081

259.3

[M+Na-2H]-

676.977896

197.0

[M]+

656.00268142

199.2

[M]-

656.00377858

199.2

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

61726-45-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe