Einecs 303-135-6 (C22H7F35O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H7F35O2/c1-2-5(58)59-4-3-6(23,24)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)19(48,49)17(44,45)15(40,41)13(36,37)11(32,33)9(28,29)7(25,21(52,53)54)22(55,56)57/h2H,1,3-4H2

InChIKey

QOFPQLOFSZXYPY-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,18,18,18-dotriacontafluoro-17-(trifluoromethyl)octadecyl] prop-2-enoate

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]+	968.995976	242.1
[M+Na]+	990.977918	243.8
[M-H]-	966.981424	255.7
[M+NH4]+	986.022523	255.0
[M+K]+	1006.951858	259.9
[M+H-H2O]+	950.985960	229.4
[M+HCOO]-	1012.986901	254.8
[M+CH3COO]-	1027.002551	277.9
[M+Na-2H]-	988.963366	244.5
[M]+	967.98815142	238.3
[M]-	967.98924858	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

968.995976

242.1

[M+Na]+

990.977918

243.8

[M-H]-

966.981424

255.7

[M+NH4]+

986.022523

255.0

[M+K]+

1006.951858

259.9

[M+H-H2O]+

950.985960

229.4

[M+HCOO]-

1012.986901

254.8

[M+CH3COO]-

1027.002551

277.9

[M+Na-2H]-

988.963366

244.5

[M]+

967.98815142

238.3

[M]-

967.98924858

238.3

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

Einecs 303-135-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe