PubChemLite - 172881-97-9 (C25H32N3O4PS)

Structural Information

Molecular Formula

SMILES

CCCNC(=S)N1CC2(CN(CC(C1)(C2=O)C)P(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C

InChI

InChI=1S/C25H32N3O4PS/c1-4-15-26-23(34)27-16-24(2)18-28(19-25(3,17-27)22(24)29)33(30,31-20-11-7-5-8-12-20)32-21-13-9-6-10-14-21/h5-14H,4,15-19H2,1-3H3,(H,26,34)

InChIKey

HSSLGWNMJNIHHA-UHFFFAOYSA-N

Compound name

7-diphenoxyphosphoryl-1,5-dimethyl-9-oxo-N-propyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide

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]+	502.19240	214.0
[M+Na]+	524.17434	216.3
[M-H]-	500.17784	216.7
[M+NH4]+	519.21894	223.1
[M+K]+	540.14828	212.6
[M+H-H2O]+	484.18238	201.1
[M+HCOO]-	546.18332	225.6
[M+CH3COO]-	560.19897	240.4
[M+Na-2H]-	522.15979	215.3
[M]+	501.18457	215.0
[M]-	501.18567	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.19240

214.0

[M+Na]+

524.17434

216.3

[M-H]-

500.17784

216.7

[M+NH4]+

519.21894

223.1

[M+K]+

540.14828

212.6

[M+H-H2O]+

484.18238

201.1

[M+HCOO]-

546.18332

225.6

[M+CH3COO]-

560.19897

240.4

[M+Na-2H]-

522.15979

215.3

[M]+

501.18457

215.0

[M]-

501.18567

215.0

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

172881-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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