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

25
Patents

331.13208 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13936 179.5
[M+Na]+ 354.12130 185.9
[M-H]- 330.12480 188.1
[M+NH4]+ 349.16590 190.0
[M+K]+ 370.09524 184.5
[M+H-H2O]+ 314.12934 170.1
[M+HCOO]- 376.13028 198.2
[M+CH3COO]- 390.14593 189.1
[M+Na-2H]- 352.10675 183.6
[M]+ 331.13153 175.7
[M]- 331.13263 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