PubChemLite - Chloro-methyl-bis(3-methylbut-2-enyl)-dioxo-[?]one (C20H26ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC1CN2C3=C(C=C(C=C3S(=O)(=O)N1CC=C(C)C)Cl)N(C2=O)CC=C(C)C

InChI

InChI=1S/C20H26ClN3O3S/c1-13(2)6-8-22-17-10-16(21)11-18-19(17)23(20(22)25)12-15(5)24(28(18,26)27)9-7-14(3)4/h6-7,10-11,15H,8-9,12H2,1-5H3

InChIKey

CSACDUBXFIAGNT-UHFFFAOYSA-N

Compound name

6-chloro-11-methyl-3,10-bis(3-methylbut-2-enyl)-9,9-dioxo-9lambda6-thia-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-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]+	424.14562	194.7
[M+Na]+	446.12756	206.2
[M-H]-	422.13106	197.8
[M+NH4]+	441.17216	208.9
[M+K]+	462.10150	203.2
[M+H-H2O]+	406.13560	187.9
[M+HCOO]-	468.13654	200.7
[M+CH3COO]-	482.15219	225.8
[M+Na-2H]-	444.11301	192.0
[M]+	423.13779	201.8
[M]-	423.13889	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.14562

194.7

[M+Na]+

446.12756

206.2

[M-H]-

422.13106

197.8

[M+NH4]+

441.17216

208.9

[M+K]+

462.10150

203.2

[M+H-H2O]+

406.13560

187.9

[M+HCOO]-

468.13654

200.7

[M+CH3COO]-

482.15219

225.8

[M+Na-2H]-

444.11301

192.0

[M]+

423.13779

201.8

[M]-

423.13889

201.8

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

Chloro-methyl-bis(3-methylbut-2-enyl)-dioxo-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe