PubChemLite - 41193-00-4 (C28H20Cl4F3N3O2)

Structural Information

Molecular Formula

SMILES

C1C2=C(C3=C(C4=C2CN(CO4)CC5=C(C=C(C=C5)Cl)Cl)N=C(C=C3)C(F)(F)F)OCN1CC6=C(C=C(C=C6)Cl)Cl

InChI

InChI=1S/C28H20Cl4F3N3O2/c29-17-3-1-15(22(31)7-17)9-37-11-20-21-12-38(10-16-2-4-18(30)8-23(16)32)14-40-27(21)25-19(26(20)39-13-37)5-6-24(36-25)28(33,34)35/h1-8H,9-14H2

InChIKey

ZDZFVCAMTJIFEH-UHFFFAOYSA-N

Compound name

5,10-bis[(2,4-dichlorophenyl)methyl]-16-(trifluoromethyl)-3,12-dioxa-5,10,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene

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]+	628.03348	240.5
[M+Na]+	650.01542	250.2
[M-H]-	626.01892	241.1
[M+NH4]+	645.06002	240.3
[M+K]+	665.98936	243.9
[M+H-H2O]+	610.02346	224.0
[M+HCOO]-	672.02440	224.4
[M+CH3COO]-	686.04005	242.6
[M+Na-2H]-	648.00087	236.9
[M]+	627.02565	241.8
[M]-	627.02675	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.03348

240.5

[M+Na]+

650.01542

250.2

[M-H]-

626.01892

241.1

[M+NH4]+

645.06002

240.3

[M+K]+

665.98936

243.9

[M+H-H2O]+

610.02346

224.0

[M+HCOO]-

672.02440

224.4

[M+CH3COO]-

686.04005

242.6

[M+Na-2H]-

648.00087

236.9

[M]+

627.02565

241.8

[M]-

627.02675

241.8

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

41193-00-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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