CID 15955476

Chembl199421

Structural Information

Molecular Formula
C16H16BrN5O3
SMILES
CCNC1=NC(=O)C2=C(C(=O)N1)N(C(=N2)Br)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C16H16BrN5O3/c1-3-18-16-20-13(23)11-12(14(24)21-16)22(15(17)19-11)8-9-4-6-10(25-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,18,20,21,23,24)
InChIKey
PDLHPBXZDVMHLG-UHFFFAOYSA-N
Compound name
2-bromo-6-(ethylamino)-1-[(4-methoxyphenyl)methyl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.04364 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05092 179.6
[M+Na]+ 428.03286 192.7
[M-H]- 404.03636 186.4
[M+NH4]+ 423.07746 191.2
[M+K]+ 444.00680 184.4
[M+H-H2O]+ 388.04090 175.2
[M+HCOO]- 450.04184 197.6
[M+CH3COO]- 464.05749 191.5
[M+Na-2H]- 426.01831 184.4
[M]+ 405.04309 199.0
[M]- 405.04419 199.0
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

No patent data available for this compound.