PubChemLite - 119457-33-9 (C29H22BrN5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C(=C\2/C(=NN(C2=O)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53)C)/C

InChI

InChI=1S/C29H22BrN5O2/c1-16-8-10-19(11-9-16)17(2)26-18(3)33-35(29(26)37)25(36)15-34-24-13-12-20(30)14-21(24)27-28(34)32-23-7-5-4-6-22(23)31-27/h4-14H,15H2,1-3H3/b26-17-

InChIKey

FTWQPTCEUBDINH-ONUIUJJFSA-N

Compound name

(4Z)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-5-methyl-4-[1-(4-methylphenyl)ethylidene]pyrazol-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]+	552.10298	229.5
[M+Na]+	574.08492	242.7
[M-H]-	550.08842	239.9
[M+NH4]+	569.12952	238.2
[M+K]+	590.05886	228.8
[M+H-H2O]+	534.09296	225.6
[M+HCOO]-	596.09390	241.6
[M+CH3COO]-	610.10955	238.6
[M+Na-2H]-	572.07037	227.3
[M]+	551.09515	252.1
[M]-	551.09625	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.10298

229.5

[M+Na]+

574.08492

242.7

[M-H]-

550.08842

239.9

[M+NH4]+

569.12952

238.2

[M+K]+

590.05886

228.8

[M+H-H2O]+

534.09296

225.6

[M+HCOO]-

596.09390

241.6

[M+CH3COO]-

610.10955

238.6

[M+Na-2H]-

572.07037

227.3

[M]+

551.09515

252.1

[M]-

551.09625

252.1

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

119457-33-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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