CID 464108

Chloro(pentyl)[?]one

Structural Information

Molecular Formula
C20H18ClN3O2
SMILES
CCCCCN1C2=C(C=CC3=CC=CC=C32)OC4=NN=C(C=C4C1=O)Cl
InChI
InChI=1S/C20H18ClN3O2/c1-2-3-6-11-24-18-14-8-5-4-7-13(14)9-10-16(18)26-19-15(20(24)25)12-17(21)22-23-19/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKey
BVGNVXNGMSHAIC-UHFFFAOYSA-N
Compound name
6-chloro-10-pentyl-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

367.10876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11604 185.9
[M+Na]+ 390.09798 197.4
[M-H]- 366.10148 189.9
[M+NH4]+ 385.14258 197.0
[M+K]+ 406.07192 194.7
[M+H-H2O]+ 350.10602 175.8
[M+HCOO]- 412.10696 195.8
[M+CH3COO]- 426.12261 195.6
[M+Na-2H]- 388.08343 192.2
[M]+ 367.10821 189.2
[M]- 367.10931 189.2
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.