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-[[3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-chlorophenyl)-4-methoxypyrazol-5-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]+	472.104996	213.7
[M+Na]+	494.086938	224.6
[M-H]-	470.090444	226.6
[M+NH4]+	489.131543	220.9
[M+K]+	510.060878	219.8
[M+H-H2O]+	454.094980	200.3
[M+HCOO]-	516.095921	231.2
[M+CH3COO]-	530.111571	223.7
[M+Na-2H]-	492.072386	213.9
[M]+	471.09717142	225.7
[M]-	471.09826858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.104996

213.7

[M+Na]+

494.086938

224.6

[M-H]-

470.090444

226.6

[M+NH4]+

489.131543

220.9

[M+K]+

510.060878

219.8

[M+H-H2O]+

454.094980

200.3

[M+HCOO]-

516.095921

231.2

[M+CH3COO]-

530.111571

223.7

[M+Na-2H]-

492.072386

213.9

[M]+

471.09717142

225.7

[M]-

471.09826858

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

Literature stripe

Patent stripe