PubChemLite - 172701-67-6 (C21H19Cl2N7O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)N=NC2=C(C(=NN2C3=CC(=CC=C3)Cl)C4=NN=C(O4)CCl)OC

InChI

InChI=1S/C21H19Cl2N7O2/c1-29(2)15-9-7-14(8-10-15)24-26-20-19(31-3)18(21-27-25-17(12-22)32-21)28-30(20)16-6-4-5-13(23)11-16/h4-11H,12H2,1-3H3

InChIKey

CNFKQZVVXKSUQZ-UHFFFAOYSA-N

Compound name

4-[[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2-(3-chlorophenyl)-4-methoxypyrazol-3-yl]diazenyl]-N,N-dimethylaniline

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]+	472.10500	213.7
[M+Na]+	494.08694	224.6
[M-H]-	470.09044	226.6
[M+NH4]+	489.13154	220.9
[M+K]+	510.06088	219.8
[M+H-H2O]+	454.09498	200.3
[M+HCOO]-	516.09592	231.2
[M+CH3COO]-	530.11157	223.7
[M+Na-2H]-	492.07239	213.9
[M]+	471.09717	225.7
[M]-	471.09827	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.10500

213.7

[M+Na]+

494.08694

224.6

[M-H]-

470.09044

226.6

[M+NH4]+

489.13154

220.9

[M+K]+

510.06088

219.8

[M+H-H2O]+

454.09498

200.3

[M+HCOO]-

516.09592

231.2

[M+CH3COO]-

530.11157

223.7

[M+Na-2H]-

492.07239

213.9

[M]+

471.09717

225.7

[M]-

471.09827

225.7

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

172701-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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