PubChemLite - Tfpo-cf2-3cpdfp (C27H23F7O)

Structural Information

Molecular Formula

SMILES

CCCC1CCC(C1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F

InChI

InChI=1S/C27H23F7O/c1-2-3-15-4-5-18(10-15)16-6-8-17(9-7-16)19-11-21(28)25(22(29)12-19)27(33,34)35-20-13-23(30)26(32)24(31)14-20/h6-9,11-15,18H,2-5,10H2,1H3

InChIKey

BWCHNBFNXPVDPC-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(3-propylcyclopentyl)phenyl]benzene

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]+	497.17101	218.9
[M+Na]+	519.15295	228.3
[M-H]-	495.15645	222.9
[M+NH4]+	514.19755	227.8
[M+K]+	535.12689	218.8
[M+H-H2O]+	479.16099	203.3
[M+HCOO]-	541.16193	229.9
[M+CH3COO]-	555.17758	243.1
[M+Na-2H]-	517.13840	210.4
[M]+	496.16318	211.4
[M]-	496.16428	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17101

218.9

[M+Na]+

519.15295

228.3

[M-H]-

495.15645

222.9

[M+NH4]+

514.19755

227.8

[M+K]+

535.12689

218.8

[M+H-H2O]+

479.16099

203.3

[M+HCOO]-

541.16193

229.9

[M+CH3COO]-

555.17758

243.1

[M+Na-2H]-

517.13840

210.4

[M]+

496.16318

211.4

[M]-

496.16428

211.4

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

Tfpo-cf2-3cpdfp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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