PubChemLite - Su11652 (C22H27ClN4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)Cl)NC2=O)C

InChI

InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

InChIKey

XPLJEFSRINKZLC-ATVHPVEESA-N

Compound name

5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-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]+	415.18953	205.4
[M+Na]+	437.17147	212.4
[M-H]-	413.17497	209.6
[M+NH4]+	432.21607	218.0
[M+K]+	453.14541	204.8
[M+H-H2O]+	397.17951	197.8
[M+HCOO]-	459.18045	219.1
[M+CH3COO]-	473.19610	229.7
[M+Na-2H]-	435.15692	199.8
[M]+	414.18170	207.9
[M]-	414.18280	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.18953

205.4

[M+Na]+

437.17147

212.4

[M-H]-

413.17497

209.6

[M+NH4]+

432.21607

218.0

[M+K]+

453.14541

204.8

[M+H-H2O]+

397.17951

197.8

[M+HCOO]-

459.18045

219.1

[M+CH3COO]-

473.19610

229.7

[M+Na-2H]-

435.15692

199.8

[M]+

414.18170

207.9

[M]-

414.18280

207.9

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

Su11652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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