PubChemLite - Ns00067496 (C21H17ClF3N3O7)

Structural Information

Molecular Formula

SMILES

COC(=O)C1(C(=NNC(=O)N(C2=CC=C(C=C2)OC(F)(F)F)C(=O)OC)CC3=C1C=C(C=C3)Cl)O

InChI

InChI=1S/C21H17ClF3N3O7/c1-33-17(29)20(32)15-10-12(22)4-3-11(15)9-16(20)26-27-18(30)28(19(31)34-2)13-5-7-14(8-6-13)35-21(23,24)25/h3-8,10,32H,9H2,1-2H3,(H,27,30)

InChIKey

ALIQGTYGSOODOY-UHFFFAOYSA-N

Compound name

methyl 6-chloro-1-hydroxy-2-[[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]hydrazinylidene]-3H-indene-1-carboxylate

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]+	516.07802	208.0
[M+Na]+	538.05996	214.5
[M-H]-	514.06346	213.5
[M+NH4]+	533.10456	219.5
[M+K]+	554.03390	213.2
[M+H-H2O]+	498.06800	199.6
[M+HCOO]-	560.06894	222.7
[M+CH3COO]-	574.08459	245.5
[M+Na-2H]-	536.04541	209.2
[M]+	515.07019	212.7
[M]-	515.07129	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.07802

208.0

[M+Na]+

538.05996

214.5

[M-H]-

514.06346

213.5

[M+NH4]+

533.10456

219.5

[M+K]+

554.03390

213.2

[M+H-H2O]+

498.06800

199.6

[M+HCOO]-

560.06894

222.7

[M+CH3COO]-

574.08459

245.5

[M+Na-2H]-

536.04541

209.2

[M]+

515.07019

212.7

[M]-

515.07129

212.7

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

Ns00067496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe