PubChemLite - 55291-05-9 (C24H32Br2N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCNC(=O)NC2=CC=C(C=C2)Br)CCCNC(=O)NC3=CC=C(C=C3)Br

InChI

InChI=1S/C24H32Br2N6O2/c25-19-3-7-21(8-4-19)29-23(33)27-11-1-13-31-15-17-32(18-16-31)14-2-12-28-24(34)30-22-9-5-20(26)6-10-22/h3-10H,1-2,11-18H2,(H2,27,29,33)(H2,28,30,34)

InChIKey

NPEOEWIHBHMVES-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-[3-[4-[3-[(4-bromophenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea

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]+	595.10262	205.1
[M+Na]+	617.08456	205.8
[M-H]-	593.08806	211.3
[M+NH4]+	612.12916	209.9
[M+K]+	633.05850	188.7
[M+H-H2O]+	577.09260	206.2
[M+HCOO]-	639.09354	215.7
[M+CH3COO]-	653.10919	251.2
[M+Na-2H]-	615.07001	206.4
[M]+	594.09479	234.0
[M]-	594.09589	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.10262

205.1

[M+Na]+

617.08456

205.8

[M-H]-

593.08806

211.3

[M+NH4]+

612.12916

209.9

[M+K]+

633.05850

188.7

[M+H-H2O]+

577.09260

206.2

[M+HCOO]-

639.09354

215.7

[M+CH3COO]-

653.10919

251.2

[M+Na-2H]-

615.07001

206.4

[M]+

594.09479

234.0

[M]-

594.09589

234.0

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

55291-05-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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