PubChemLite - [3-[3-(5-bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-5-(p-tolyl)-3,4-dihydropyrazol-2-yl]-phenyl-methanone (C30H23BrN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C(C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C30H23BrN4OS/c1-20-12-14-21(15-13-20)25-18-26(35(32-25)30(36)22-8-4-2-5-9-22)24-19-34(23-10-6-3-7-11-23)33-29(24)27-16-17-28(31)37-27/h2-17,19,26H,18H2,1H3

InChIKey

UWDTZGPKKZUWCR-UHFFFAOYSA-N

Compound name

[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

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]+	567.08488	220.4
[M+Na]+	589.06682	233.2
[M-H]-	565.07032	238.8
[M+NH4]+	584.11142	229.7
[M+K]+	605.04076	220.5
[M+H-H2O]+	549.07486	218.9
[M+HCOO]-	611.07580	235.2
[M+CH3COO]-	625.09145	231.3
[M+Na-2H]-	587.05227	214.3
[M]+	566.07705	242.2
[M]-	566.07815	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.08488

220.4

[M+Na]+

589.06682

233.2

[M-H]-

565.07032

238.8

[M+NH4]+

584.11142

229.7

[M+K]+

605.04076

220.5

[M+H-H2O]+

549.07486

218.9

[M+HCOO]-

611.07580

235.2

[M+CH3COO]-

625.09145

231.3

[M+Na-2H]-

587.05227

214.3

[M]+

566.07705

242.2

[M]-

566.07815

242.2

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

[3-[3-(5-bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-5-(p-tolyl)-3,4-dihydropyrazol-2-yl]-phenyl-methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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