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

literature stripe

Patent stripe

patents stripe