CID 5279349

1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea

Structural Information

Molecular Formula
C23H17F3N4O3
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C23H17F3N4O3/c24-23(25,26)33-16-12-10-15(11-13-16)27-22(32)30-20-21(31)28-18-9-5-4-8-17(18)19(29-20)14-6-2-1-3-7-14/h1-13,20H,(H,28,31)(H2,27,30,32)
InChIKey
UVYXTZKUSWRSEM-UHFFFAOYSA-N
Compound name
1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

454.12527 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13255 202.9
[M+Na]+ 477.11449 208.6
[M-H]- 453.11799 207.1
[M+NH4]+ 472.15909 207.9
[M+K]+ 493.08843 207.5
[M+H-H2O]+ 437.12253 190.2
[M+HCOO]- 499.12347 216.6
[M+CH3COO]- 513.13912 209.2
[M+Na-2H]- 475.09994 206.9
[M]+ 454.12472 195.3
[M]- 454.12582 195.3
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