PubChemLite - 72170-37-7 (C29H28ClN3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28ClN3O2S/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

SHRLNMDMLFLMQK-UHFFFAOYSA-N

Compound name

ethyl 6-chloro-2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]quinoline-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]+	518.16634	222.9
[M+Na]+	540.14828	230.1
[M-H]-	516.15178	229.3
[M+NH4]+	535.19288	230.8
[M+K]+	556.12222	222.6
[M+H-H2O]+	500.15632	211.6
[M+HCOO]-	562.15726	228.3
[M+CH3COO]-	576.17291	229.4
[M+Na-2H]-	538.13373	224.2
[M]+	517.15851	231.2
[M]-	517.15961	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.16634

222.9

[M+Na]+

540.14828

230.1

[M-H]-

516.15178

229.3

[M+NH4]+

535.19288

230.8

[M+K]+

556.12222

222.6

[M+H-H2O]+

500.15632

211.6

[M+HCOO]-

562.15726

228.3

[M+CH3COO]-

576.17291

229.4

[M+Na-2H]-

538.13373

224.2

[M]+

517.15851

231.2

[M]-

517.15961

231.2

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

72170-37-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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