PubChemLite - Brn 2186801 (C16H30N3O4PS3)

Structural Information

Molecular Formula

SMILES

C/C(=N\OC(=O)N(C)SN(C1CCCCC1)P2(=S)OCC(CO2)(C)C)/SC

InChI

InChI=1S/C16H30N3O4PS3/c1-13(26-5)17-23-15(20)18(4)27-19(14-9-7-6-8-10-14)24(25)21-11-16(2,3)12-22-24/h14H,6-12H2,1-5H3/b17-13+

InChIKey

ADWQGJOBRXFVKJ-GHRIWEEISA-N

Compound name

methyl (1E)-N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

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]+	456.12090	190.2
[M+Na]+	478.10284	188.7
[M-H]-	454.10634	195.4
[M+NH4]+	473.14744	200.8
[M+K]+	494.07678	189.4
[M+H-H2O]+	438.11088	180.9
[M+HCOO]-	500.11182	197.6
[M+CH3COO]-	514.12747	238.0
[M+Na-2H]-	476.08829	190.8
[M]+	455.11307	190.4
[M]-	455.11417	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.12090

190.2

[M+Na]+

478.10284

188.7

[M-H]-

454.10634

195.4

[M+NH4]+

473.14744

200.8

[M+K]+

494.07678

189.4

[M+H-H2O]+

438.11088

180.9

[M+HCOO]-

500.11182

197.6

[M+CH3COO]-

514.12747

238.0

[M+Na-2H]-

476.08829

190.8

[M]+

455.11307

190.4

[M]-

455.11417

190.4

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

Brn 2186801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe