CID 12485778

21815-22-5

Structural Information

Molecular Formula
C9H12N2O
SMILES
CC1(CC2=C(C(=O)C1)N=CN2)C
InChI
InChI=1S/C9H12N2O/c1-9(2)3-6-8(7(12)4-9)11-5-10-6/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey
SXZWPAQERHHKMD-UHFFFAOYSA-N
Compound name
6,6-dimethyl-5,7-dihydro-1H-benzimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

164.09496 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.102236 134.5
[M+Na]+ 187.084178 144.1
[M-H]- 163.087684 135.4
[M+NH4]+ 182.128783 157.1
[M+K]+ 203.058118 140.9
[M+H-H2O]+ 147.092220 128.7
[M+HCOO]- 209.093161 153.2
[M+CH3COO]- 223.108811 175.1
[M+Na-2H]- 185.069626 140.5
[M]+ 164.09441142 132.1
[M]- 164.09550858 132.1
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