PubChemLite - 119457-17-9 (C29H22ClN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H22ClN5O4/c1-16-20(12-17-8-11-24(38-2)25(13-17)39-3)29(37)35(33-16)26(36)15-34-23-7-5-4-6-19(23)27-28(34)32-21-10-9-18(30)14-22(21)31-27/h4-14H,15H2,1-3H3/b20-12+

InChIKey

QPFDYUJUNQFQJP-UDWIEESQSA-N

Compound name

(4E)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(3,4-dimethoxyphenyl)methylidene]-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]+	540.14333	233.6
[M+Na]+	562.12527	246.3
[M-H]-	538.12877	241.7
[M+NH4]+	557.16987	239.3
[M+K]+	578.09921	237.5
[M+H-H2O]+	522.13331	221.0
[M+HCOO]-	584.13425	243.7
[M+CH3COO]-	598.14990	241.0
[M+Na-2H]-	560.11072	230.4
[M]+	539.13550	244.2
[M]-	539.13660	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.14333

233.6

[M+Na]+

562.12527

246.3

[M-H]-

538.12877

241.7

[M+NH4]+

557.16987

239.3

[M+K]+

578.09921

237.5

[M+H-H2O]+

522.13331

221.0

[M+HCOO]-

584.13425

243.7

[M+CH3COO]-

598.14990

241.0

[M+Na-2H]-

560.11072

230.4

[M]+

539.13550

244.2

[M]-

539.13660

244.2

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

119457-17-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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