PubChemLite - Diflufenzopyr (C15H12F2N4O3)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)NC1=CC(=CC(=C1)F)F)/C2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+

InChIKey

IRJQWZWMQCVOLA-DNTJNYDQSA-N

Compound name

2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid

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]+	335.09502	171.8
[M+Na]+	357.07696	179.8
[M+NH4]+	352.12156	175.0
[M+K]+	373.05090	176.1
[M-H]-	333.08046	171.6
[M+Na-2H]-	355.06241	176.6
[M]+	334.08719	172.1
[M]-	334.08829	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.09502

171.8

[M+Na]+

357.07696

179.8

[M+NH4]+

352.12156

175.0

[M+K]+

373.05090

176.1

[M-H]-

333.08046

171.6

[M+Na-2H]-

355.06241

176.6

[M]+

334.08719

172.1

[M]-

334.08829

172.1

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

Diflufenzopyr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe