CID 503440

Schembl5747328

Structural Information

Molecular Formula
C6H5N5O2
SMILES
C1=NC2=C(N1)C(=O)N=C(NC2=O)N
InChI
InChI=1S/C6H5N5O2/c7-6-10-4(12)2-3(5(13)11-6)9-1-8-2/h1H,(H,8,9)(H3,7,10,11,12,13)
InChIKey
OBUMKYUZIHSFTQ-UHFFFAOYSA-N
Compound name
6-amino-3,7-dihydroimidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

179.04433 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.05161 134.0
[M+Na]+ 202.03355 145.3
[M-H]- 178.03705 133.8
[M+NH4]+ 197.07815 149.2
[M+K]+ 218.00749 145.2
[M+H-H2O]+ 162.04159 125.0
[M+HCOO]- 224.04253 153.9
[M+CH3COO]- 238.05818 146.3
[M+Na-2H]- 200.01900 140.9
[M]+ 179.04378 130.2
[M]- 179.04488 130.2
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

patents stripe