PubChemLite - Chembl372277 (C29H23BrN2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC=C(C=C2)OC3=CC=CC=C3Br)/NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H23BrN2O3/c30-25-13-7-8-14-27(25)35-24-17-15-21(16-18-24)19-26(32-28(33)23-11-5-2-6-12-23)29(34)31-20-22-9-3-1-4-10-22/h1-19H,20H2,(H,31,34)(H,32,33)/b26-19-

InChIKey

OUGLSSSOZLDMLE-XHPQRKPJSA-N

Compound name

N-[(Z)-3-(benzylamino)-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide

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]+	527.09651	220.6
[M+Na]+	549.07845	224.1
[M-H]-	525.08195	233.0
[M+NH4]+	544.12305	227.5
[M+K]+	565.05239	211.3
[M+H-H2O]+	509.08649	214.7
[M+HCOO]-	571.08743	239.0
[M+CH3COO]-	585.10308	241.5
[M+Na-2H]-	547.06390	221.9
[M]+	526.08868	236.5
[M]-	526.08978	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.09651

220.6

[M+Na]+

549.07845

224.1

[M-H]-

525.08195

233.0

[M+NH4]+

544.12305

227.5

[M+K]+

565.05239

211.3

[M+H-H2O]+

509.08649

214.7

[M+HCOO]-

571.08743

239.0

[M+CH3COO]-

585.10308

241.5

[M+Na-2H]-

547.06390

221.9

[M]+

526.08868

236.5

[M]-

526.08978

236.5

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

Chembl372277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe