CID 15956335

Schembl6955947

Structural Information

Molecular Formula
C16H17ClN4O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)C(C)O)C
InChI
InChI=1S/C16H17ClN4O2/c1-4-21-14-11(7-10(8-18-14)9(2)22)16(23)20(3)12-5-6-13(17)19-15(12)21/h5-9,22H,4H2,1-3H3
InChIKey
FRLPNUYOWOLPFK-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-13-(1-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

3
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 174.8
[M+Na]+ 355.09322 186.5
[M-H]- 331.09672 175.7
[M+NH4]+ 350.13782 186.1
[M+K]+ 371.06716 184.7
[M+H-H2O]+ 315.10126 165.1
[M+HCOO]- 377.10220 183.6
[M+CH3COO]- 391.11785 184.5
[M+Na-2H]- 353.07867 178.2
[M]+ 332.10345 176.2
[M]- 332.10455 176.2
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