CID 5279357

Schembl642453

Structural Information

Molecular Formula
C22H16Cl2N4O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C22H16Cl2N4O2/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
SHMMUNQEDYOLKQ-UHFFFAOYSA-N
Compound name
1-(2,6-dichlorophenyl)-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

438.06503 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07231 202.6
[M+Na]+ 461.05425 211.7
[M-H]- 437.05775 209.4
[M+NH4]+ 456.09885 210.4
[M+K]+ 477.02819 208.8
[M+H-H2O]+ 421.06229 192.1
[M+HCOO]- 483.06323 212.3
[M+CH3COO]- 497.07888 210.4
[M+Na-2H]- 459.03970 205.6
[M]+ 438.06448 200.9
[M]- 438.06558 200.9
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