PubChemLite - 1-[3-[3-(5-bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-5-(p-tolyl)-3,4-dihydropyrazol-2-yl]ethanone (C25H21BrN4OS)

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)C

InChI

InChI=1S/C25H21BrN4OS/c1-16-8-10-18(11-9-16)21-14-22(30(27-21)17(2)31)20-15-29(19-6-4-3-5-7-19)28-25(20)23-12-13-24(26)32-23/h3-13,15,22H,14H2,1-2H3

InChIKey

XCZFLHLSKMFRCA-UHFFFAOYSA-N

Compound name

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

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]+	505.06923	205.0
[M+Na]+	527.05117	219.3
[M-H]-	503.05467	221.3
[M+NH4]+	522.09577	217.5
[M+K]+	543.02511	206.9
[M+H-H2O]+	487.05921	204.2
[M+HCOO]-	549.06015	220.6
[M+CH3COO]-	563.07580	217.5
[M+Na-2H]-	525.03662	199.6
[M]+	504.06140	228.3
[M]-	504.06250	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.06923

205.0

[M+Na]+

527.05117

219.3

[M-H]-

503.05467

221.3

[M+NH4]+

522.09577

217.5

[M+K]+

543.02511

206.9

[M+H-H2O]+

487.05921

204.2

[M+HCOO]-

549.06015

220.6

[M+CH3COO]-

563.07580

217.5

[M+Na-2H]-

525.03662

199.6

[M]+

504.06140

228.3

[M]-

504.06250

228.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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