Cyhalodiamide (C22H17ClF7N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)Cl)C(=O)NC(C)(C)C#N

InChI

InChI=1S/C22H17ClF7N3O2/c1-11-9-12(20(24,21(25,26)27)22(28,29)30)7-8-15(11)32-17(34)13-5-4-6-14(23)16(13)18(35)33-19(2,3)10-31/h4-9H,1-3H3,(H,32,34)(H,33,35)

InChIKey

NNRSYETYEADPBW-UHFFFAOYSA-N

Compound name

3-chloro-2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide

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]+	524.096976	215.7
[M+Na]+	546.078918	224.1
[M-H]-	522.082424	212.8
[M+NH4]+	541.123523	220.9
[M+K]+	562.052858	218.0
[M+H-H2O]+	506.086960	197.6
[M+HCOO]-	568.087901	218.1
[M+CH3COO]-	582.103551	252.1
[M+Na-2H]-	544.064366	214.2
[M]+	523.08915142	204.2
[M]-	523.09024858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.096976

215.7

[M+Na]+

546.078918

224.1

[M-H]-

522.082424

212.8

[M+NH4]+

541.123523

220.9

[M+K]+

562.052858

218.0

[M+H-H2O]+

506.086960

197.6

[M+HCOO]-

568.087901

218.1

[M+CH3COO]-

582.103551

252.1

[M+Na-2H]-

544.064366

214.2

[M]+

523.08915142

204.2

[M]-

523.09024858

204.2

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

Cyhalodiamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe