CID 5279354

Schembl640672

Structural Information

Molecular Formula
C23H19ClN4O2
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C23H19ClN4O2/c1-14-8-7-12-17(24)19(14)27-23(30)28-21-22(29)25-18-13-6-5-11-16(18)20(26-21)15-9-3-2-4-10-15/h2-13,21H,1H3,(H,25,29)(H2,27,28,30)
InChIKey
PCYWNURMOGVBRJ-UHFFFAOYSA-N
Compound name
1-(2-chloro-6-methylphenyl)-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

24
Patents

418.11966 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12694 202.7
[M+Na]+ 441.10888 210.3
[M-H]- 417.11238 210.4
[M+NH4]+ 436.15348 210.5
[M+K]+ 457.08282 207.9
[M+H-H2O]+ 401.11692 192.2
[M+HCOO]- 463.11786 216.6
[M+CH3COO]- 477.13351 210.6
[M+Na-2H]- 439.09433 205.8
[M]+ 418.11911 199.8
[M]- 418.12021 199.8
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