PubChemLite - Tfpo-cf2-4hifb (C32H25F7O)

Structural Information

Molecular Formula

SMILES

CCCCC1CC2=C(C1)C=C(C=C2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)C(OC5=CC(=C(C(=C5)F)F)F)(F)F)F

InChI

InChI=1S/C32H25F7O/c1-2-3-4-18-11-21-9-10-22(13-23(21)12-18)19-5-7-20(8-6-19)24-14-26(33)30(27(34)15-24)32(38,39)40-25-16-28(35)31(37)29(36)17-25/h5-10,13-18H,2-4,11-12H2,1H3

InChIKey

HHCAWPYNKXLIRC-UHFFFAOYSA-N

Compound name

2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene

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]+	559.18668	240.3
[M+Na]+	581.16862	250.4
[M-H]-	557.17212	245.1
[M+NH4]+	576.21322	247.4
[M+K]+	597.14256	239.3
[M+H-H2O]+	541.17666	223.3
[M+HCOO]-	603.17760	250.2
[M+CH3COO]-	617.19325	255.5
[M+Na-2H]-	579.15407	231.5
[M]+	558.17885	234.9
[M]-	558.17995	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.18668

240.3

[M+Na]+

581.16862

250.4

[M-H]-

557.17212

245.1

[M+NH4]+

576.21322

247.4

[M+K]+

597.14256

239.3

[M+H-H2O]+

541.17666

223.3

[M+HCOO]-

603.17760

250.2

[M+CH3COO]-

617.19325

255.5

[M+Na-2H]-

579.15407

231.5

[M]+

558.17885

234.9

[M]-

558.17995

234.9

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

Tfpo-cf2-4hifb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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