PubChemLite - 305849-13-2 (C19H10F21NO2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC(=O)OCCC(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

InChI

InChI=1S/C19H10F21NO2/c20-10(21,6-7-43-9(42)41-8-4-2-1-3-5-8)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1-5H,6-7H2,(H,41,42)

InChIKey

BVOVIJBDEFICAD-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-phenylcarbamate

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]+	684.04488	188.6
[M+Na]+	706.02682	195.4
[M-H]-	682.03032	199.7
[M+NH4]+	701.07142	200.4
[M+K]+	722.00076	204.8
[M+H-H2O]+	666.03486	177.2
[M+HCOO]-	728.03580	208.0
[M+CH3COO]-	742.05145	263.4
[M+Na-2H]-	704.01227	188.3
[M]+	683.03705	185.5
[M]-	683.03815	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.04488

188.6

[M+Na]+

706.02682

195.4

[M-H]-

682.03032

199.7

[M+NH4]+

701.07142

200.4

[M+K]+

722.00076

204.8

[M+H-H2O]+

666.03486

177.2

[M+HCOO]-

728.03580

208.0

[M+CH3COO]-

742.05145

263.4

[M+Na-2H]-

704.01227

188.3

[M]+

683.03705

185.5

[M]-

683.03815

185.5

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

305849-13-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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