PubChemLite - 119457-20-4 (C29H22ClN5O3)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C(/C)\C2=CC=C(C=C2)OC)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53

InChI

InChI=1S/C29H22ClN5O3/c1-16(18-8-11-20(38-3)12-9-18)26-17(2)33-35(29(26)37)25(36)15-34-24-7-5-4-6-21(24)27-28(34)32-22-13-10-19(30)14-23(22)31-27/h4-14H,15H2,1-3H3/b26-16-

InChIKey

UGMHZVBWPDOGAE-QQXSKIMKSA-N

Compound name

(4Z)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[1-(4-methoxyphenyl)ethylidene]-5-methylpyrazol-3-one

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]+	524.14838	229.4
[M+Na]+	546.13032	241.3
[M-H]-	522.13382	237.3
[M+NH4]+	541.17492	235.5
[M+K]+	562.10426	232.1
[M+H-H2O]+	506.13836	216.9
[M+HCOO]-	568.13930	238.6
[M+CH3COO]-	582.15495	236.6
[M+Na-2H]-	544.11577	225.9
[M]+	523.14055	237.9
[M]-	523.14165	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14838

229.4

[M+Na]+

546.13032

241.3

[M-H]-

522.13382

237.3

[M+NH4]+

541.17492

235.5

[M+K]+

562.10426

232.1

[M+H-H2O]+

506.13836

216.9

[M+HCOO]-

568.13930

238.6

[M+CH3COO]-

582.15495

236.6

[M+Na-2H]-

544.11577

225.9

[M]+

523.14055

237.9

[M]-

523.14165

237.9

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

119457-20-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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