PubChemLite - 2-[[3-[(perfluorooctyl)sulfonyl]propyl]amino]ethyl-2-propenoate (C16H14F17NO4S)

Structural Information

Molecular Formula

SMILES

C=CC(=O)OCCNCCCS(=O)(=O)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

InChI

InChI=1S/C16H14F17NO4S/c1-2-8(35)38-6-5-34-4-3-7-39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,34H,1,3-7H2

InChIKey

SZMJWFGNINGJGQ-UHFFFAOYSA-N

Compound name

2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propylamino]ethyl 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]+	640.04451	195.5
[M+Na]+	662.02645	199.9
[M-H]-	638.02995	205.2
[M+NH4]+	657.07105	207.4
[M+K]+	678.00039	210.0
[M+H-H2O]+	622.03449	183.1
[M+HCOO]-	684.03543	212.2
[M+CH3COO]-	698.05108	255.7
[M+Na-2H]-	660.01190	192.1
[M]+	639.03668	195.1
[M]-	639.03778	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.04451

195.5

[M+Na]+

662.02645

199.9

[M-H]-

638.02995

205.2

[M+NH4]+

657.07105

207.4

[M+K]+

678.00039

210.0

[M+H-H2O]+

622.03449

183.1

[M+HCOO]-

684.03543

212.2

[M+CH3COO]-

698.05108

255.7

[M+Na-2H]-

660.01190

192.1

[M]+

639.03668

195.1

[M]-

639.03778

195.1

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

2-[[3-[(perfluorooctyl)sulfonyl]propyl]amino]ethyl-2-propenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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