CID 464109

Chloro(hexyl)[?]one

Structural Information

Molecular Formula
C21H20ClN3O2
SMILES
CCCCCCN1C2=C(C=CC3=CC=CC=C32)OC4=NN=C(C=C4C1=O)Cl
InChI
InChI=1S/C21H20ClN3O2/c1-2-3-4-7-12-25-19-15-9-6-5-8-14(15)10-11-17(19)27-20-16(21(25)26)13-18(22)23-24-20/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKey
HXBXWQMFMZSULH-UHFFFAOYSA-N
Compound name
6-chloro-10-hexyl-2-oxa-4,5,10-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.1244 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13168 190.4
[M+Na]+ 404.11362 201.3
[M-H]- 380.11712 194.2
[M+NH4]+ 399.15822 200.9
[M+K]+ 420.08756 198.5
[M+H-H2O]+ 364.12166 180.0
[M+HCOO]- 426.12260 199.8
[M+CH3COO]- 440.13825 199.5
[M+Na-2H]- 402.09907 196.1
[M]+ 381.12385 193.9
[M]- 381.12495 193.9
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

No patent data available for this compound.