478250-80-5 (C26H22N8O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N/NC(=O)C2=C(N=NN2C3=NON=C3N)C4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C26H22N8O4/c1-36-21-14-18(12-13-20(21)37-16-17-8-4-2-5-9-17)15-28-30-26(35)23-22(19-10-6-3-7-11-19)29-33-34(23)25-24(27)31-38-32-25/h2-15H,16H2,1H3,(H2,27,31)(H,30,35)/b28-15+

InChIKey

QDOIURBAVJZROR-RWPZCVJISA-N

Compound name

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-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]+	511.183676	214.1
[M+Na]+	533.165618	220.9
[M-H]-	509.169124	227.2
[M+NH4]+	528.210223	214.3
[M+K]+	549.139558	215.9
[M+H-H2O]+	493.173660	200.1
[M+HCOO]-	555.174601	236.8
[M+CH3COO]-	569.190251	221.9
[M+Na-2H]-	531.151066	216.2
[M]+	510.17585142	219.3
[M]-	510.17694858	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.183676

214.1

[M+Na]+

533.165618

220.9

[M-H]-

509.169124

227.2

[M+NH4]+

528.210223

214.3

[M+K]+

549.139558

215.9

[M+H-H2O]+

493.173660

200.1

[M+HCOO]-

555.174601

236.8

[M+CH3COO]-

569.190251

221.9

[M+Na-2H]-

531.151066

216.2

[M]+

510.17585142

219.3

[M]-

510.17694858

219.3

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

478250-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe