Orb3135499 (C17H15Cl2N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=NN(C1=O)C)OC2=C(C=C(C=C2Cl)NC(=O)C3=NOC(=O)N3)Cl

InChI

InChI=1S/C17H15Cl2N5O5/c1-7(2)9-6-12(22-24(3)16(9)26)28-13-10(18)4-8(5-11(13)19)20-15(25)14-21-17(27)29-23-14/h4-7H,1-3H3,(H,20,25)(H,21,23,27)

InChIKey

WFIWVDVCNWOMQV-UHFFFAOYSA-N

Compound name

N-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-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]+	440.052276	195.6
[M+Na]+	462.034218	207.0
[M-H]-	438.037724	201.0
[M+NH4]+	457.078823	200.8
[M+K]+	478.008158	201.8
[M+H-H2O]+	422.042260	185.8
[M+HCOO]-	484.043201	203.8
[M+CH3COO]-	498.058851	226.7
[M+Na-2H]-	460.019666	194.1
[M]+	439.04445142	203.6
[M]-	439.04554858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.052276

195.6

[M+Na]+

462.034218

207.0

[M-H]-

438.037724

201.0

[M+NH4]+

457.078823

200.8

[M+K]+

478.008158

201.8

[M+H-H2O]+

422.042260

185.8

[M+HCOO]-

484.043201

203.8

[M+CH3COO]-

498.058851

226.7

[M+Na-2H]-

460.019666

194.1

[M]+

439.04445142

203.6

[M]-

439.04554858

203.6

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

Orb3135499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe