CID 369196

Nsc640902

Structural Information

Molecular Formula
C9H8N2O
SMILES
C12C3C4C1C56C2C3C45NC(=O)N6
InChI
InChI=1S/C9H8N2O/c12-7-10-8-3-1-2-5(3)9(8,11-7)6(2)4(1)8/h1-6H,(H2,10,11,12)
InChIKey
WASFWXQTFWIIRM-UHFFFAOYSA-N
Compound name
2,4-diazahexacyclo[5.4.0.01,5.05,10.06,9.08,11]undecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.06366 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 202.6
[M+Na]+ 183.05288 203.5
[M-H]- 159.05638 206.0
[M+NH4]+ 178.09748 198.8
[M+K]+ 199.02682 206.7
[M+H-H2O]+ 143.06092 191.5
[M+HCOO]- 205.06186 203.6
[M+CH3COO]- 219.07751 257.4
[M+Na-2H]- 181.03833 197.3
[M]+ 160.06311 221.1
[M]- 160.06421 221.1
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

No patent data available for this compound.