CID 727371

Einecs 259-728-4

Structural Information

Molecular Formula
C7H8N4O
SMILES
C1=C(C(=CC2=C1NC(=O)N2)N)N
InChI
InChI=1S/C7H8N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2,(H2,10,11,12)
InChIKey
BRISYWKBJNSDPL-UHFFFAOYSA-N
Compound name
5,6-diamino-1,3-dihydrobenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

164.06981 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.07709 129.9
[M+Na]+ 187.05903 141.2
[M-H]- 163.06253 129.9
[M+NH4]+ 182.10363 149.0
[M+K]+ 203.03297 136.0
[M+H-H2O]+ 147.06707 123.7
[M+HCOO]- 209.06801 152.9
[M+CH3COO]- 223.08366 143.2
[M+Na-2H]- 185.04448 136.6
[M]+ 164.06926 126.1
[M]- 164.07036 126.1
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