PubChemLite - 634896-76-7 (C23H20N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NNC(=C3)C(=O)N/N=C/C4=CC=CS4

InChI

InChI=1S/C23H20N4O2S/c1-16-4-6-17(7-5-16)15-29-19-10-8-18(9-11-19)21-13-22(26-25-21)23(28)27-24-14-20-3-2-12-30-20/h2-14H,15H2,1H3,(H,25,26)(H,27,28)/b24-14+

InChIKey

YEFOVSJSAMPIRR-ZVHZXABRSA-N

Compound name

3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

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]+	417.13798	197.7
[M+Na]+	439.11992	205.6
[M-H]-	415.12342	209.5
[M+NH4]+	434.16452	208.7
[M+K]+	455.09386	198.6
[M+H-H2O]+	399.12796	187.9
[M+HCOO]-	461.12890	219.3
[M+CH3COO]-	475.14455	207.8
[M+Na-2H]-	437.10537	197.4
[M]+	416.13015	201.9
[M]-	416.13125	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.13798

197.7

[M+Na]+

439.11992

205.6

[M-H]-

415.12342

209.5

[M+NH4]+

434.16452

208.7

[M+K]+

455.09386

198.6

[M+H-H2O]+

399.12796

187.9

[M+HCOO]-

461.12890

219.3

[M+CH3COO]-

475.14455

207.8

[M+Na-2H]-

437.10537

197.4

[M]+

416.13015

201.9

[M]-

416.13125

201.9

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

634896-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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