CID 5279172

Rsv604

Structural Information

Molecular Formula
C22H17FN4O2
SMILES
C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
InChI
InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1
InChIKey
MTPVBMVUENFFLL-HXUWFJFHSA-N
Compound name
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

737
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

literature stripe

Patent stripe

patents stripe