CID 10852086

Schembl6960855

Structural Information

Molecular Formula
C14H13ClN4O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)O)C
InChI
InChI=1S/C14H13ClN4O2/c1-3-19-12-9(6-8(20)7-16-12)14(21)18(2)10-4-5-11(15)17-13(10)19/h4-7,20H,3H2,1-2H3
InChIKey
LFJFEBMVABDDJU-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-13-hydroxy-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

4
Patents

304.0727 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07998 167.6
[M+Na]+ 327.06192 180.4
[M-H]- 303.06542 168.7
[M+NH4]+ 322.10652 180.0
[M+K]+ 343.03586 178.4
[M+H-H2O]+ 287.06996 158.0
[M+HCOO]- 349.07090 177.9
[M+CH3COO]- 363.08655 178.2
[M+Na-2H]- 325.04737 172.9
[M]+ 304.07215 168.9
[M]- 304.07325 168.9
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