CID 470717

211750-50-4

Structural Information

Molecular Formula
C16H18N4O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCO)C
InChI
InChI=1S/C16H18N4O2/c1-3-20-14-12(9-11(6-8-21)10-18-14)16(22)19(2)13-5-4-7-17-15(13)20/h4-5,7,9-10,21H,3,6,8H2,1-2H3
InChIKey
LSDLBGOYTYAGQC-UHFFFAOYSA-N
Compound name
2-ethyl-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

298.14297 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15025 171.7
[M+Na]+ 321.13219 181.5
[M-H]- 297.13569 172.5
[M+NH4]+ 316.17679 183.0
[M+K]+ 337.10613 180.0
[M+H-H2O]+ 281.14023 161.8
[M+HCOO]- 343.14117 185.5
[M+CH3COO]- 357.15682 181.3
[M+Na-2H]- 319.11764 176.9
[M]+ 298.14242 171.4
[M]- 298.14352 171.4
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

No patent data available for this compound.