PubChemLite - In-kt 319 (C21H17ClF3N3O7)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@]\1(CC2=C(/C1=N\NC(=O)N(C3=CC=C(C=C3)OC(F)(F)F)C(=O)OC)C=CC(=C2)Cl)O

InChI

InChI=1S/C21H17ClF3N3O7/c1-33-17(29)20(32)10-11-9-12(22)3-8-15(11)16(20)26-27-18(30)28(19(31)34-2)13-4-6-14(7-5-13)35-21(23,24)25/h3-9,32H,10H2,1-2H3,(H,27,30)/b26-16+/t20-/m0/s1

InChIKey

OPGFIJVEUYETLC-NTRYICDMSA-N

Compound name

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

In-kt 319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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