PubChemLite - 634896-87-0 (C26H23BrN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NNC(=C3)C(=O)N/N=C(\C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H23BrN4O2/c1-17-3-5-19(6-4-17)16-33-23-13-9-21(10-14-23)24-15-25(30-29-24)26(32)31-28-18(2)20-7-11-22(27)12-8-20/h3-15H,16H2,1-2H3,(H,29,30)(H,31,32)/b28-18+

InChIKey

UKTACJVSQTUIQI-MTDXEUNCSA-N

Compound name

N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

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]+	503.10771	212.9
[M+Na]+	525.08965	219.8
[M-H]-	501.09315	224.9
[M+NH4]+	520.13425	221.2
[M+K]+	541.06359	206.3
[M+H-H2O]+	485.09769	207.4
[M+HCOO]-	547.09863	231.8
[M+CH3COO]-	561.11428	222.0
[M+Na-2H]-	523.07510	213.6
[M]+	502.09988	231.0
[M]-	502.10098	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.10771

212.9

[M+Na]+

525.08965

219.8

[M-H]-

501.09315

224.9

[M+NH4]+

520.13425

221.2

[M+K]+

541.06359

206.3

[M+H-H2O]+

485.09769

207.4

[M+HCOO]-

547.09863

231.8

[M+CH3COO]-

561.11428

222.0

[M+Na-2H]-

523.07510

213.6

[M]+

502.09988

231.0

[M]-

502.10098

231.0

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

634896-87-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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