PubChemLite - Nsc663804 (C21H22Cl2N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)NO)C2=CC(=C(C(=C2)Cl)O)C(=O)NO

InChI

InChI=1S/C21H22Cl2N2O6/c1-2-3-4-5-6-13(11-7-14(20(28)24-30)18(26)16(22)9-11)12-8-15(21(29)25-31)19(27)17(23)10-12/h6-10,26-27,30-31H,2-5H2,1H3,(H,24,28)(H,25,29)

InChIKey

BAWZYPZGXYOSON-UHFFFAOYSA-N

Compound name

3-chloro-5-[1-[3-chloro-4-hydroxy-5-(hydroxycarbamoyl)phenyl]hept-1-enyl]-N,2-dihydroxybenzamide

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]+	469.09276	203.3
[M+Na]+	491.07470	209.2
[M-H]-	467.07820	204.9
[M+NH4]+	486.11930	210.3
[M+K]+	507.04864	202.8
[M+H-H2O]+	451.08274	198.0
[M+HCOO]-	513.08368	211.1
[M+CH3COO]-	527.09933	231.0
[M+Na-2H]-	489.06015	198.8
[M]+	468.08493	207.0
[M]-	468.08603	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.09276

203.3

[M+Na]+

491.07470

209.2

[M-H]-

467.07820

204.9

[M+NH4]+

486.11930

210.3

[M+K]+

507.04864

202.8

[M+H-H2O]+

451.08274

198.0

[M+HCOO]-

513.08368

211.1

[M+CH3COO]-

527.09933

231.0

[M+Na-2H]-

489.06015

198.8

[M]+

468.08493

207.0

[M]-

468.08603

207.0

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

Nsc663804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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