CID 5279147

Schembl643154

Structural Information

Molecular Formula
C20H17N3O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NCC4=CC=CO4
InChI
InChI=1S/C20H17N3O2/c24-20-19(21-13-15-9-6-12-25-15)23-18(14-7-2-1-3-8-14)16-10-4-5-11-17(16)22-20/h1-12,19,21H,13H2,(H,22,24)
InChIKey
ZTURWEGCXDVYOA-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

331.13208 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.139356 179.5
[M+Na]+ 354.121298 185.9
[M-H]- 330.124804 188.1
[M+NH4]+ 349.165903 190.0
[M+K]+ 370.095238 184.5
[M+H-H2O]+ 314.129340 170.1
[M+HCOO]- 376.130281 198.2
[M+CH3COO]- 390.145931 189.1
[M+Na-2H]- 352.106746 183.6
[M]+ 331.13153142 175.7
[M]- 331.13262858 175.7
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

patents stripe