PubChemLite - Brn 2191357 (C18H34N3O4PS3)

Structural Information

Molecular Formula

SMILES

CCC1(COP(=S)(OC1)N(C2CCCCC2)SN(C)C(=O)O/N=C(\C)/SC)CC

InChI

InChI=1S/C18H34N3O4PS3/c1-6-18(7-2)13-23-26(27,24-14-18)21(16-11-9-8-10-12-16)29-20(4)17(22)25-19-15(3)28-5/h16H,6-14H2,1-5H3/b19-15+

InChIKey

IQUAKIRDXLNOSY-XDJHFCHBSA-N

Compound name

methyl (1E)-N-[[cyclohexyl-(5,5-diethyl-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]+	484.15218	197.8
[M+Na]+	506.13412	195.4
[M-H]-	482.13762	202.5
[M+NH4]+	501.17872	207.2
[M+K]+	522.10806	195.8
[M+H-H2O]+	466.14216	188.2
[M+HCOO]-	528.14310	204.6
[M+CH3COO]-	542.15875	243.5
[M+Na-2H]-	504.11957	197.7
[M]+	483.14435	198.6
[M]-	483.14545	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.15218

197.8

[M+Na]+

506.13412

195.4

[M-H]-

482.13762

202.5

[M+NH4]+

501.17872

207.2

[M+K]+

522.10806

195.8

[M+H-H2O]+

466.14216

188.2

[M+HCOO]-

528.14310

204.6

[M+CH3COO]-

542.15875

243.5

[M+Na-2H]-

504.11957

197.7

[M]+

483.14435

198.6

[M]-

483.14545

198.6

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

Brn 2191357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe