CID 453328

133627-14-2

Structural Information

Molecular Formula
C14H13ClN4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=CC(=C3)Cl)C
InChI
InChI=1S/C14H13ClN4O/c1-3-19-12-10(5-4-6-16-12)14(20)18(2)11-7-9(15)8-17-13(11)19/h4-8H,3H2,1-2H3
InChIKey
MDOUOYXTNAKLPW-UHFFFAOYSA-N
Compound name
6-chloro-2-ethyl-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

2
References

0
Patents

288.0778 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08508 163.5
[M+Na]+ 311.06702 176.1
[M-H]- 287.07052 165.3
[M+NH4]+ 306.11162 176.9
[M+K]+ 327.04096 173.8
[M+H-H2O]+ 271.07506 153.4
[M+HCOO]- 333.07600 175.0
[M+CH3COO]- 347.09165 174.5
[M+Na-2H]- 309.05247 169.8
[M]+ 288.07725 164.7
[M]- 288.07835 164.7
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

No patent data available for this compound.