CID 5279173

Schembl645162

Structural Information

Molecular Formula
C22H17FN4O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=C(C=C4)F
InChI
InChI=1S/C22H17FN4O2/c23-15-10-12-16(13-11-15)24-22(29)27-20-21(28)25-18-9-5-4-8-17(18)19(26-20)14-6-2-1-3-7-14/h1-13,20H,(H,25,28)(H2,24,27,29)
InChIKey
GWGHUAXYODDGOL-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-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

25
Patents

388.13354 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14082 192.9
[M+Na]+ 411.12276 198.8
[M-H]- 387.12626 199.6
[M+NH4]+ 406.16736 200.5
[M+K]+ 427.09670 197.0
[M+H-H2O]+ 371.13080 181.8
[M+HCOO]- 433.13174 210.4
[M+CH3COO]- 447.14739 200.7
[M+Na-2H]- 409.10821 197.2
[M]+ 388.13299 186.1
[M]- 388.13409 186.1
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