CID 362126

119584-65-5

Structural Information

Molecular Formula
C6H6N4O2
SMILES
C1C(=O)NC2=C(C(=O)N1)NC=N2
InChI
InChI=1S/C6H6N4O2/c11-3-1-7-6(12)4-5(10-3)9-2-8-4/h2H,1H2,(H,7,12)(H,8,9)(H,10,11)
InChIKey
FXQGXBGGCANVFZ-UHFFFAOYSA-N
Compound name
1,4,6,7-tetrahydroimidazo[4,5-e][1,4]diazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

166.04907 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05635 133.1
[M+Na]+ 189.03829 141.0
[M-H]- 165.04179 130.3
[M+NH4]+ 184.08289 147.9
[M+K]+ 205.01223 140.3
[M+H-H2O]+ 149.04633 124.1
[M+HCOO]- 211.04727 147.0
[M+CH3COO]- 225.06292 143.6
[M+Na-2H]- 187.02374 137.8
[M]+ 166.04852 124.7
[M]- 166.04962 124.7
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

patents stripe