CID 464101

Chloro(heptyl)[?]one

Structural Information

Molecular Formula
C22H22ClN3O2
SMILES
CCCCCCCN1C2=C(C=CC3=CC=CC=C32)OC4=NN=C(C=C4C1=O)Cl
InChI
InChI=1S/C22H22ClN3O2/c1-2-3-4-5-8-13-26-20-16-10-7-6-9-15(16)11-12-18(20)28-21-17(22(26)27)14-19(23)24-25-21/h6-7,9-12,14H,2-5,8,13H2,1H3
InChIKey
IUZDRUOKPIMSEI-UHFFFAOYSA-N
Compound name
6-chloro-10-heptyl-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

395.14005 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14733 194.8
[M+Na]+ 418.12927 205.3
[M-H]- 394.13277 198.4
[M+NH4]+ 413.17387 204.7
[M+K]+ 434.10321 202.3
[M+H-H2O]+ 378.13731 184.2
[M+HCOO]- 440.13825 203.9
[M+CH3COO]- 454.15390 203.5
[M+Na-2H]- 416.11472 199.9
[M]+ 395.13950 198.6
[M]- 395.14060 198.6
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.