CID 39301

Benacyl

Structural Information

Molecular Formula
C17H15N3O4
SMILES
COC(=O)NC1=NC2=CC=CC=C2N1C(=O)COC3=CC=CC=C3
InChI
InChI=1S/C17H15N3O4/c1-23-17(22)19-16-18-13-9-5-6-10-14(13)20(16)15(21)11-24-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,19,22)
InChIKey
BHWHSIBHVBDSRN-UHFFFAOYSA-N
Compound name
methyl N-[1-(2-phenoxyacetyl)benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

325.10626 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11354 172.8
[M+Na]+ 348.09548 180.8
[M-H]- 324.09898 178.5
[M+NH4]+ 343.14008 186.3
[M+K]+ 364.06942 177.6
[M+H-H2O]+ 308.10352 163.3
[M+HCOO]- 370.10446 195.7
[M+CH3COO]- 384.12011 207.4
[M+Na-2H]- 346.08093 177.7
[M]+ 325.10571 177.7
[M]- 325.10681 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe