CID 10615550

Schembl6964310

Structural Information

Molecular Formula
C15H15ClN4O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CO)C
InChI
InChI=1S/C15H15ClN4O2/c1-3-20-13-10(6-9(8-21)7-17-13)15(22)19(2)11-4-5-12(16)18-14(11)20/h4-7,21H,3,8H2,1-2H3
InChIKey
CPOUOGSFJFRGBT-UHFFFAOYSA-N
Compound name
5-chloro-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

0
References

6
Patents

318.08835 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09563 171.9
[M+Na]+ 341.07757 184.3
[M-H]- 317.08107 172.8
[M+NH4]+ 336.12217 183.8
[M+K]+ 357.05151 182.1
[M+H-H2O]+ 301.08561 162.1
[M+HCOO]- 363.08655 181.9
[M+CH3COO]- 377.10220 182.1
[M+Na-2H]- 339.06302 176.7
[M]+ 318.08780 173.5
[M]- 318.08890 173.5
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

patents stripe