Propaquizafop (C22H22ClN3O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl

InChI

InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1

InChIKey

FROBCXTULYFHEJ-OAHLLOKOSA-N

Compound name

2-(propan-2-ylideneamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

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]+	444.132076	201.6
[M+Na]+	466.114018	207.8
[M-H]-	442.117524	207.2
[M+NH4]+	461.158623	209.6
[M+K]+	482.087958	204.3
[M+H-H2O]+	426.122060	190.6
[M+HCOO]-	488.123001	216.4
[M+CH3COO]-	502.138651	233.2
[M+Na-2H]-	464.099466	204.2
[M]+	443.12425142	211.3
[M]-	443.12534858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.132076

201.6

[M+Na]+

466.114018

207.8

[M-H]-

442.117524

207.2

[M+NH4]+

461.158623

209.6

[M+K]+

482.087958

204.3

[M+H-H2O]+

426.122060

190.6

[M+HCOO]-

488.123001

216.4

[M+CH3COO]-

502.138651

233.2

[M+Na-2H]-

464.099466

204.2

[M]+

443.12425142

211.3

[M]-

443.12534858

211.3

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

Propaquizafop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe