881683-67-6 (C27H25N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC(=O)CNC(=O)C3=CC=C(C=C3)OC)C4=CC=CC=C4

InChI

InChI=1S/C27H25N5O3/c1-19-8-10-20(11-9-19)26-22(18-32(31-26)23-6-4-3-5-7-23)16-29-30-25(33)17-28-27(34)21-12-14-24(35-2)15-13-21/h3-16,18H,17H2,1-2H3,(H,28,34)(H,30,33)/b29-16+

InChIKey

UFZGHQASGVTIQN-MUFRIFMGSA-N

Compound name

4-methoxy-N-[2-[(2E)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]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]+	468.203016	212.9
[M+Na]+	490.184958	217.1
[M-H]-	466.188464	224.5
[M+NH4]+	485.229563	218.7
[M+K]+	506.158898	211.5
[M+H-H2O]+	450.193000	199.8
[M+HCOO]-	512.193941	237.0
[M+CH3COO]-	526.209591	243.6
[M+Na-2H]-	488.170406	213.9
[M]+	467.19519142	214.8
[M]-	467.19628858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.203016

212.9

[M+Na]+

490.184958

217.1

[M-H]-

466.188464

224.5

[M+NH4]+

485.229563

218.7

[M+K]+

506.158898

211.5

[M+H-H2O]+

450.193000

199.8

[M+HCOO]-

512.193941

237.0

[M+CH3COO]-

526.209591

243.6

[M+Na-2H]-

488.170406

213.9

[M]+

467.19519142

214.8

[M]-

467.19628858

214.8

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

881683-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe