CID 470716

Bdbm2067

Structural Information

Molecular Formula
C15H16N4O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CO)C
InChI
InChI=1S/C15H16N4O2/c1-3-19-13-11(7-10(9-20)8-17-13)15(21)18(2)12-5-4-6-16-14(12)19/h4-8,20H,3,9H2,1-2H3
InChIKey
ZCMRTFYSMQNOKC-UHFFFAOYSA-N
Compound name
2-ethyl-13-(hydroxymethyl)-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

5
Patents

284.12732 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13460 167.4
[M+Na]+ 307.11654 177.6
[M-H]- 283.12004 168.4
[M+NH4]+ 302.16114 179.3
[M+K]+ 323.09048 176.3
[M+H-H2O]+ 267.12458 157.6
[M+HCOO]- 329.12552 181.6
[M+CH3COO]- 343.14117 177.4
[M+Na-2H]- 305.10199 173.1
[M]+ 284.12677 166.8
[M]- 284.12787 166.8
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.