CID 167727503

Tert-butyl 2-[(diethoxyphosphoryl)methyl]-1h-1,3-benzodiazole-1-carboxylate

Structural Information

Molecular Formula

C₁₇H₂₅N₂O₅P

SMILES

CCOP(=O)(CC1=NC2=CC=CC=C2N1C(=O)OC(C)(C)C)OCC

InChI

InChI=1S/C17H25N2O5P/c1-6-22-25(21,23-7-2)12-15-18-13-10-8-9-11-14(13)19(15)16(20)24-17(3,4)5/h8-11H,6-7,12H2,1-5H3

InChIKey

XQBYWARNKFISPW-UHFFFAOYSA-N

Compound name

tert-butyl 2-(diethoxyphosphorylmethyl)benzimidazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.15012 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

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]+	369.157396	190.6
[M+Na]+	391.139338	198.0
[M-H]-	367.142844	191.7
[M+NH4]+	386.183943	203.9
[M+K]+	407.113278	196.9
[M+H-H2O]+	351.147380	180.9
[M+HCOO]-	413.148321	213.8
[M+CH3COO]-	427.163971	215.2
[M+Na-2H]-	389.124786	192.5
[M]+	368.14957142	200.6
[M]-	368.15066858	200.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.