CID 12485772

4,5,6,7-tetrahydro-1h-1,3-benzodiazol-4-one

Structural Information

Molecular Formula
C7H8N2O
SMILES
C1CC2=C(C(=O)C1)N=CN2
InChI
InChI=1S/C7H8N2O/c10-6-3-1-2-5-7(6)9-4-8-5/h4H,1-3H2,(H,8,9)
InChIKey
RBTNKOKYJAHDSF-UHFFFAOYSA-N
Compound name
1,5,6,7-tetrahydrobenzimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

136.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.070936 126.0
[M+Na]+ 159.052878 134.4
[M-H]- 135.056384 126.3
[M+NH4]+ 154.097483 147.2
[M+K]+ 175.026818 131.6
[M+H-H2O]+ 119.060920 119.5
[M+HCOO]- 181.061861 145.3
[M+CH3COO]- 195.077511 139.2
[M+Na-2H]- 157.038326 132.6
[M]+ 136.06311142 122.1
[M]- 136.06420858 122.1
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