PubChemLite - 623933-00-6 (C29H24N6O3S)

Structural Information

Molecular Formula

SMILES

C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C3=NN(C=C3/C=C(/C#N)\C4=NC5=CC=CC=C5N4)C6=CC=CC=C6

InChI

InChI=1S/C29H24N6O3S/c30-19-22(29-31-26-8-4-5-9-27(26)32-29)18-23-20-35(24-6-2-1-3-7-24)33-28(23)21-10-12-25(13-11-21)39(36,37)34-14-16-38-17-15-34/h1-13,18,20H,14-17H2,(H,31,32)/b22-18-

InChIKey

YHSDRTKIBKXNNI-PYCFMQQDSA-N

Compound name

(Z)-2-(1H-benzimidazol-2-yl)-3-[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

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]+	537.17038	229.5
[M+Na]+	559.15232	238.5
[M-H]-	535.15582	235.1
[M+NH4]+	554.19692	228.8
[M+K]+	575.12626	228.0
[M+H-H2O]+	519.16036	211.3
[M+HCOO]-	581.16130	232.7
[M+CH3COO]-	595.17695	232.6
[M+Na-2H]-	557.13777	225.3
[M]+	536.16255	223.2
[M]-	536.16365	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.17038

229.5

[M+Na]+

559.15232

238.5

[M-H]-

535.15582

235.1

[M+NH4]+

554.19692

228.8

[M+K]+

575.12626

228.0

[M+H-H2O]+

519.16036

211.3

[M+HCOO]-

581.16130

232.7

[M+CH3COO]-

595.17695

232.6

[M+Na-2H]-

557.13777

225.3

[M]+

536.16255

223.2

[M]-

536.16365

223.2

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

623933-00-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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