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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15740 190.6
[M+Na]+ 391.13934 198.0
[M-H]- 367.14284 191.7
[M+NH4]+ 386.18394 203.9
[M+K]+ 407.11328 196.9
[M+H-H2O]+ 351.14738 180.9
[M+HCOO]- 413.14832 213.8
[M+CH3COO]- 427.16397 215.2
[M+Na-2H]- 389.12479 192.5
[M]+ 368.14957 200.6
[M]- 368.15067 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.