PubChemLite - 72170-36-6 (C29H28FN3O2S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)F)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN(C)C

InChI

InChI=1S/C29H28FN3O2S/c1-4-35-29(34)22-18-24(31-23-12-11-20(30)17-21(22)23)19-10-13-28-26(16-19)33(15-7-14-32(2)3)25-8-5-6-9-27(25)36-28/h5-6,8-13,16-18H,4,7,14-15H2,1-3H3

InChIKey

HHHMQVDCLMNWSZ-UHFFFAOYSA-N

Compound name

ethyl 2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-6-fluoroquinoline-4-carboxylate

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]+	502.19591	221.7
[M+Na]+	524.17785	228.3
[M-H]-	500.18135	226.8
[M+NH4]+	519.22245	229.2
[M+K]+	540.15179	221.1
[M+H-H2O]+	484.18589	208.7
[M+HCOO]-	546.18683	230.4
[M+CH3COO]-	560.20248	227.8
[M+Na-2H]-	522.16330	222.6
[M]+	501.18808	226.6
[M]-	501.18918	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.19591

221.7

[M+Na]+

524.17785

228.3

[M-H]-

500.18135

226.8

[M+NH4]+

519.22245

229.2

[M+K]+

540.15179

221.1

[M+H-H2O]+

484.18589

208.7

[M+HCOO]-

546.18683

230.4

[M+CH3COO]-

560.20248

227.8

[M+Na-2H]-

522.16330

222.6

[M]+

501.18808

226.6

[M]-

501.18918

226.6

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

72170-36-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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