CID 464102

Chloro(octyl)[?]one

Structural Information

Molecular Formula
C23H24ClN3O2
SMILES
CCCCCCCCN1C2=C(C=CC3=CC=CC=C32)OC4=NN=C(C=C4C1=O)Cl
InChI
InChI=1S/C23H24ClN3O2/c1-2-3-4-5-6-9-14-27-21-17-11-8-7-10-16(17)12-13-19(21)29-22-18(23(27)28)15-20(24)25-26-22/h7-8,10-13,15H,2-6,9,14H2,1H3
InChIKey
KDHWSXCFEOCDPC-UHFFFAOYSA-N
Compound name
6-chloro-10-octyl-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

409.1557 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16298 199.2
[M+Na]+ 432.14492 209.2
[M-H]- 408.14842 202.6
[M+NH4]+ 427.18952 208.6
[M+K]+ 448.11886 206.0
[M+H-H2O]+ 392.15296 188.4
[M+HCOO]- 454.15390 208.0
[M+CH3COO]- 468.16955 207.5
[M+Na-2H]- 430.13037 203.8
[M]+ 409.15515 203.3
[M]- 409.15625 203.3
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.