PubChemLite - Oxathiapiprolin (C24H22F5N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NOC(C4)C5=C(C=CC=C5F)F)C(F)(F)F

InChI

InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3

InChIKey

IAQLCKZJGNTRDO-UHFFFAOYSA-N

Compound name

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

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]+	540.14868	217.0
[M+Na]+	562.13062	223.3
[M+NH4]+	557.17522	217.9
[M+K]+	578.10456	222.0
[M-H]-	538.13412	215.5
[M+Na-2H]-	560.11607	218.4
[M]+	539.14085	217.4
[M]-	539.14195	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.14868

217.0

[M+Na]+

562.13062

223.3

[M+NH4]+

557.17522

217.9

[M+K]+

578.10456

222.0

[M-H]-

538.13412

215.5

[M+Na-2H]-

560.11607

218.4

[M]+

539.14085

217.4

[M]-

539.14195

217.4

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

Oxathiapiprolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe