2-[(e)-n-[(e)-3-chloroprop-2-enoxy]-c-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one (C17H26ClNO4S)

Structural Information

Molecular Formula

SMILES

CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)S(=O)CC)O

InChI

InChI=1S/C17H26ClNO4S/c1-4-14(19-23-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)24(22)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+

InChIKey

UABMGBLIZYILDD-KUZBFYBWSA-N

Compound name

2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one

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]+	376.134376	185.7
[M+Na]+	398.116318	189.9
[M-H]-	374.119824	188.2
[M+NH4]+	393.160923	199.0
[M+K]+	414.090258	185.0
[M+H-H2O]+	358.124360	180.0
[M+HCOO]-	420.125301	194.5
[M+CH3COO]-	434.140951	218.0
[M+Na-2H]-	396.101766	180.2
[M]+	375.12655142	191.2
[M]-	375.12764858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.134376

185.7

[M+Na]+

398.116318

189.9

[M-H]-

374.119824

188.2

[M+NH4]+

393.160923

199.0

[M+K]+

414.090258

185.0

[M+H-H2O]+

358.124360

180.0

[M+HCOO]-

420.125301

194.5

[M+CH3COO]-

434.140951

218.0

[M+Na-2H]-

396.101766

180.2

[M]+

375.12655142

191.2

[M]-

375.12764858

191.2

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

2-[(e)-n-[(e)-3-chloroprop-2-enoxy]-c-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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