PubChemLite - Brn 1196033 (C23H27ClN4O5S)

Structural Information

Molecular Formula

SMILES

CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C23H27ClN4O5S/c1-3-25-21(29)32-13-11-27(12-14-33-22(30)26-4-2)23(31)28-17-7-5-6-8-19(17)34-20-10-9-16(24)15-18(20)28/h5-10,15H,3-4,11-14H2,1-2H3,(H,25,29)(H,26,30)

InChIKey

KATYVMYZRGHSNJ-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenothiazine-10-carbonyl)-[2-(ethylcarbamoyloxy)ethyl]amino]ethyl N-ethylcarbamate

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]+	507.14635	212.9
[M+Na]+	529.12829	215.6
[M-H]-	505.13179	216.5
[M+NH4]+	524.17289	221.0
[M+K]+	545.10223	212.3
[M+H-H2O]+	489.13633	204.6
[M+HCOO]-	551.13727	222.0
[M+CH3COO]-	565.15292	247.0
[M+Na-2H]-	527.11374	214.7
[M]+	506.13852	222.0
[M]-	506.13962	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.14635

212.9

[M+Na]+

529.12829

215.6

[M-H]-

505.13179

216.5

[M+NH4]+

524.17289

221.0

[M+K]+

545.10223

212.3

[M+H-H2O]+

489.13633

204.6

[M+HCOO]-

551.13727

222.0

[M+CH3COO]-

565.15292

247.0

[M+Na-2H]-

527.11374

214.7

[M]+

506.13852

222.0

[M]-

506.13962

222.0

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

Brn 1196033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe