CID 13288769

39513-27-4

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC(=O)C1=CC2=C(C=C1)NC(=O)N2
InChI
InChI=1S/C9H8N2O2/c1-5(12)6-2-3-7-8(4-6)11-9(13)10-7/h2-4H,1H3,(H2,10,11,13)
InChIKey
WHQVLSZDGFJRJL-UHFFFAOYSA-N
Compound name
5-acetyl-1,3-dihydrobenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

176.05858 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 133.7
[M+Na]+ 199.04780 144.8
[M-H]- 175.05130 134.1
[M+NH4]+ 194.09240 153.1
[M+K]+ 215.02174 140.3
[M+H-H2O]+ 159.05584 127.6
[M+HCOO]- 221.05678 154.6
[M+CH3COO]- 235.07243 174.3
[M+Na-2H]- 197.03325 139.9
[M]+ 176.05803 133.6
[M]- 176.05913 133.6
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