CID 5279360

Schembl644302

Structural Information

Molecular Formula
C22H16F2N4O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=C(C=CC=C4F)F
InChI
InChI=1S/C22H16F2N4O2/c23-15-10-6-11-16(24)19(15)27-22(30)28-20-21(29)25-17-12-5-4-9-14(17)18(26-20)13-7-2-1-3-8-13/h1-12,20H,(H,25,29)(H2,27,28,30)
InChIKey
XOFRLDWHOTZWOG-UHFFFAOYSA-N
Compound name
1-(2,6-difluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

406.12415 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13143 195.2
[M+Na]+ 429.11337 202.0
[M-H]- 405.11687 201.0
[M+NH4]+ 424.15797 202.4
[M+K]+ 445.08731 200.0
[M+H-H2O]+ 389.12141 183.3
[M+HCOO]- 451.12235 211.7
[M+CH3COO]- 465.13800 202.8
[M+Na-2H]- 427.09882 198.3
[M]+ 406.12360 188.0
[M]- 406.12470 188.0
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