PubChemLite - 5 bromo isatin (C34H36BrN7O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2CCN(CC2)CN3C4=C(C=C(C=C4)Br)/C(=N/C5=NC=C(C(=N5)N)CC6=CC(=C(C(=C6)OC)OC)OC)/C3=O

InChI

InChI=1S/C34H36BrN7O5/c1-44-25-8-6-24(7-9-25)41-13-11-40(12-14-41)20-42-27-10-5-23(35)18-26(27)30(33(42)43)38-34-37-19-22(32(36)39-34)15-21-16-28(45-2)31(47-4)29(17-21)46-3/h5-10,16-19H,11-15,20H2,1-4H3,(H2,36,37,39)/b38-30-

InChIKey

GPXRMRWKKMJVFT-ZREQDNEKSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]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]+	702.20338	258.8
[M+Na]+	724.18532	264.7
[M-H]-	700.18882	271.0
[M+NH4]+	719.22992	256.6
[M+K]+	740.15926	252.7
[M+H-H2O]+	684.19336	249.7
[M+HCOO]-	746.19430	268.6
[M+CH3COO]-	760.20995	263.1
[M+Na-2H]-	722.17077	254.3
[M]+	701.19555	278.6
[M]-	701.19665	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.20338

258.8

[M+Na]+

724.18532

264.7

[M-H]-

700.18882

271.0

[M+NH4]+

719.22992

256.6

[M+K]+

740.15926

252.7

[M+H-H2O]+

684.19336

249.7

[M+HCOO]-

746.19430

268.6

[M+CH3COO]-

760.20995

263.1

[M+Na-2H]-

722.17077

254.3

[M]+

701.19555

278.6

[M]-

701.19665

278.6

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

5 bromo isatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe