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

literature stripe

Patent stripe

patents stripe