391659-83-9 (C27H21N5O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C(/C#N)\C3=NC4=CC=CC=C4N3)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H21N5O2/c1-33-24-13-12-18(15-25(24)34-2)26-20(17-32(31-26)21-8-4-3-5-9-21)14-19(16-28)27-29-22-10-6-7-11-23(22)30-27/h3-15,17H,1-2H3,(H,29,30)/b19-14-

InChIKey

XIXGIZQFMZSWIG-RGEXLXHISA-N

Compound name

(Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-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]+	448.176806	210.6
[M+Na]+	470.158748	220.9
[M-H]-	446.162254	214.8
[M+NH4]+	465.203353	215.4
[M+K]+	486.132688	209.3
[M+H-H2O]+	430.166790	191.2
[M+HCOO]-	492.167731	223.7
[M+CH3COO]-	506.183381	216.3
[M+Na-2H]-	468.144196	207.8
[M]+	447.16898142	207.2
[M]-	447.17007858	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.176806

210.6

[M+Na]+

470.158748

220.9

[M-H]-

446.162254

214.8

[M+NH4]+

465.203353

215.4

[M+K]+

486.132688

209.3

[M+H-H2O]+

430.166790

191.2

[M+HCOO]-

492.167731

223.7

[M+CH3COO]-

506.183381

216.3

[M+Na-2H]-

468.144196

207.8

[M]+

447.16898142

207.2

[M]-

447.17007858

207.2

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

391659-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe