CID 5279351

Schembl643104

Structural Information

Molecular Formula
C23H19BrN4O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NCC4=CC=C(C=C4)Br
InChI
InChI=1S/C23H19BrN4O2/c24-17-12-10-15(11-13-17)14-25-23(30)28-21-22(29)26-19-9-5-4-8-18(19)20(27-21)16-6-2-1-3-7-16/h1-13,21H,14H2,(H,26,29)(H2,25,28,30)
InChIKey
UYCUTKJRVZDDLT-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methyl]-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

462.06915 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.07643 201.4
[M+Na]+ 485.05837 208.3
[M-H]- 461.06187 210.8
[M+NH4]+ 480.10297 209.9
[M+K]+ 501.03231 199.8
[M+H-H2O]+ 445.06641 197.2
[M+HCOO]- 507.06735 217.1
[M+CH3COO]- 521.08300 210.1
[M+Na-2H]- 483.04382 206.1
[M]+ 462.06860 213.3
[M]- 462.06970 213.3
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