PubChemLite - 139032-31-8 (C34H30N6O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CN1C2=CC=CC=C2/C(=N\C3=NC(=C(S3)N=NC4=CC=C(C=C4)OC5=CC=CC=C5)C6=CC=CC=C6)/C1=O

InChI

InChI=1S/C34H30N6O2S/c1-3-39(4-2)23-40-29-18-12-11-17-28(29)31(33(40)41)36-34-35-30(24-13-7-5-8-14-24)32(43-34)38-37-25-19-21-27(22-20-25)42-26-15-9-6-10-16-26/h5-22H,3-4,23H2,1-2H3/b36-31+,38-37?

InChIKey

HMECECQNTDWOPP-KNCLGTOZSA-N

Compound name

(3E)-1-(diethylaminomethyl)-3-[[5-[(4-phenoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-yl]imino]indol-2-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]+	587.22238	241.3
[M+Na]+	609.20432	246.9
[M-H]-	585.20782	260.2
[M+NH4]+	604.24892	247.3
[M+K]+	625.17826	240.5
[M+H-H2O]+	569.21236	228.1
[M+HCOO]-	631.21330	264.4
[M+CH3COO]-	645.22895	248.9
[M+Na-2H]-	607.18977	240.4
[M]+	586.21455	248.2
[M]-	586.21565	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.22238

241.3

[M+Na]+

609.20432

246.9

[M-H]-

585.20782

260.2

[M+NH4]+

604.24892

247.3

[M+K]+

625.17826

240.5

[M+H-H2O]+

569.21236

228.1

[M+HCOO]-

631.21330

264.4

[M+CH3COO]-

645.22895

248.9

[M+Na-2H]-

607.18977

240.4

[M]+

586.21455

248.2

[M]-

586.21565

248.2

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

139032-31-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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