CID 11404810

Schembl5744727

Structural Information

Molecular Formula
C16H17ClN4O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCO)C
InChI
InChI=1S/C16H17ClN4O2/c1-3-21-14-11(8-10(6-7-22)9-18-14)16(23)20(2)12-4-5-13(17)19-15(12)21/h4-5,8-9,22H,3,6-7H2,1-2H3
InChIKey
MWSSQCWMKGFBIG-UHFFFAOYSA-N
Compound name
5-chloro-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

0
References

21
Patents

332.104 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11128 176.3
[M+Na]+ 355.09322 188.2
[M-H]- 331.09672 177.0
[M+NH4]+ 350.13782 187.6
[M+K]+ 371.06716 185.8
[M+H-H2O]+ 315.10126 166.2
[M+HCOO]- 377.10220 185.9
[M+CH3COO]- 391.11785 185.9
[M+Na-2H]- 353.07867 180.5
[M]+ 332.10345 178.1
[M]- 332.10455 178.1
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