CID 460381

Chembl2115334

Structural Information

Molecular Formula
C15H13ClN4O
SMILES
CN1C2=C(C=C(C=N2)Cl)N(C3=C(C1=O)C=CC=N3)C4CC4
InChI
InChI=1S/C15H13ClN4O/c1-19-14-12(7-9(16)8-18-14)20(10-4-5-10)13-11(15(19)21)3-2-6-17-13/h2-3,6-8,10H,4-5H2,1H3
InChIKey
MNNLOWFHFHAOLD-UHFFFAOYSA-N
Compound name
14-chloro-2-cyclopropyl-10-methyl-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.0778 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08508 175.8
[M+Na]+ 323.06702 188.7
[M-H]- 299.07052 180.1
[M+NH4]+ 318.11162 183.7
[M+K]+ 339.04096 184.7
[M+H-H2O]+ 283.07506 164.9
[M+HCOO]- 345.07600 187.2
[M+CH3COO]- 359.09165 185.4
[M+Na-2H]- 321.05247 180.2
[M]+ 300.07725 177.4
[M]- 300.07835 177.4
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

No patent data available for this compound.