CID 12262904

1-(1h-1,3-benzodiazol-5-yl)ethan-1-one

Structural Information

Molecular Formula
C9H8N2O
SMILES
CC(=O)C1=CC2=C(C=C1)N=CN2
InChI
InChI=1S/C9H8N2O/c1-6(12)7-2-3-8-9(4-7)11-5-10-8/h2-5H,1H3,(H,10,11)
InChIKey
PLHBJRPIYKTQOU-UHFFFAOYSA-N
Compound name
1-(3H-benzimidazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

160.06366 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 130.7
[M+Na]+ 183.052878 141.2
[M-H]- 159.056384 132.1
[M+NH4]+ 178.097483 151.3
[M+K]+ 199.026818 137.7
[M+H-H2O]+ 143.060920 124.2
[M+HCOO]- 205.061861 152.8
[M+CH3COO]- 219.077511 144.7
[M+Na-2H]- 181.038326 138.2
[M]+ 160.06311142 131.4
[M]- 160.06420858 131.4
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