PubChemLite - Draflazine (C30H33Cl2F2N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(C(CN1CCCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)N)CC(=O)NC4=C(C=C(C=C4Cl)N)Cl

InChI

InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)

InChIKey

IWMYIWLIESDFRZ-UHFFFAOYSA-N

Compound name

1-[2-(4-amino-2,6-dichloroanilino)-2-oxoethyl]-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

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]+	604.20522	243.0
[M+Na]+	626.18716	246.3
[M-H]-	602.19066	247.3
[M+NH4]+	621.23176	242.5
[M+K]+	642.16110	237.2
[M+H-H2O]+	586.19520	229.3
[M+HCOO]-	648.19614	245.6
[M+CH3COO]-	662.21179	266.6
[M+Na-2H]-	624.17261	234.7
[M]+	603.19739	240.4
[M]-	603.19849	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.20522

243.0

[M+Na]+

626.18716

246.3

[M-H]-

602.19066

247.3

[M+NH4]+

621.23176

242.5

[M+K]+

642.16110

237.2

[M+H-H2O]+

586.19520

229.3

[M+HCOO]-

648.19614

245.6

[M+CH3COO]-

662.21179

266.6

[M+Na-2H]-

624.17261

234.7

[M]+

603.19739

240.4

[M]-

603.19849

240.4

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

Draflazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe