PubChemLite - 5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-diamine (C15H7F17N2O)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1N)OC(=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)N

InChI

InChI=1S/C15H7F17N2O/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)35-6-2-4(33)1-5(34)3-6/h1-3H,33-34H2

InChIKey

PVSQZURXSZUUNT-UHFFFAOYSA-N

Compound name

5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-diamine

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]+	555.03598	209.2
[M+Na]+	577.01792	217.9
[M-H]-	553.02142	194.4
[M+NH4]+	572.06252	176.2
[M+K]+	592.99186	212.8
[M+H-H2O]+	537.02596	192.2
[M+HCOO]-	599.02690	184.9
[M+CH3COO]-	613.04255	247.9
[M+Na-2H]-	575.00337	207.1
[M]+	554.02815	180.7
[M]-	554.02925	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.03598

209.2

[M+Na]+

577.01792

217.9

[M-H]-

553.02142

194.4

[M+NH4]+

572.06252

176.2

[M+K]+

592.99186

212.8

[M+H-H2O]+

537.02596

192.2

[M+HCOO]-

599.02690

184.9

[M+CH3COO]-

613.04255

247.9

[M+Na-2H]-

575.00337

207.1

[M]+

554.02815

180.7

[M]-

554.02925

180.7

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

5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe