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

73
Patents

164.06981 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.077086 129.9
[M+Na]+ 187.059028 141.2
[M-H]- 163.062534 129.9
[M+NH4]+ 182.103633 149.0
[M+K]+ 203.032968 136.0
[M+H-H2O]+ 147.067070 123.7
[M+HCOO]- 209.068011 152.9
[M+CH3COO]- 223.083661 143.2
[M+Na-2H]- 185.044476 136.6
[M]+ 164.06926142 126.1
[M]- 164.07035858 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