PubChemLite - Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate (C16H7F17O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F

InChI

InChI=1S/C16H7F17O4/c17-9(12(21,22)23,8(34)35-6-7-4-2-1-3-5-7)36-16(32,33)11(20,14(27,28)29)37-15(30,31)10(18,19)13(24,25)26/h1-5H,6H2

InChIKey

DWLOORGSOPGRDQ-UHFFFAOYSA-N

Compound name

benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

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]+	587.01454	169.5
[M+Na]+	608.99648	176.6
[M-H]-	584.99998	178.1
[M+NH4]+	604.04108	181.9
[M+K]+	624.97042	182.5
[M+H-H2O]+	569.00452	161.4
[M+HCOO]-	631.00546	192.3
[M+CH3COO]-	645.02111	246.6
[M+Na-2H]-	606.98193	169.0
[M]+	586.00671	168.9
[M]-	586.00781	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.01454

169.5

[M+Na]+

608.99648

176.6

[M-H]-

584.99998

178.1

[M+NH4]+

604.04108

181.9

[M+K]+

624.97042

182.5

[M+H-H2O]+

569.00452

161.4

[M+HCOO]-

631.00546

192.3

[M+CH3COO]-

645.02111

246.6

[M+Na-2H]-

606.98193

169.0

[M]+

586.00671

168.9

[M]-

586.00781

168.9

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

Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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