CID 15955475

Chembl369956

Structural Information

Molecular Formula
C14H12BrN5O3
SMILES
COC1=CC=C(C=C1)CN2C3=C(C(=O)N=C(NC3=O)N)N=C2Br
InChI
InChI=1S/C14H12BrN5O3/c1-23-8-4-2-7(3-5-8)6-20-10-9(17-13(20)15)11(21)18-14(16)19-12(10)22/h2-5H,6H2,1H3,(H3,16,18,19,21,22)
InChIKey
POGMZUVJEDHHDG-UHFFFAOYSA-N
Compound name
6-amino-2-bromo-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

377.01236 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.01964 171.7
[M+Na]+ 400.00158 185.6
[M-H]- 376.00508 178.5
[M+NH4]+ 395.04618 184.1
[M+K]+ 415.97552 177.5
[M+H-H2O]+ 360.00962 167.7
[M+HCOO]- 422.01056 189.8
[M+CH3COO]- 436.02621 184.2
[M+Na-2H]- 397.98703 176.6
[M]+ 377.01181 189.7
[M]- 377.01291 189.7
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.