CID 471107

Amino(chloro)[?]one

Structural Information

Molecular Formula
C17H14ClNO2
SMILES
C1CC2C3=C(C=CC(=C3C1)Cl)OC4=C(C2=O)C=C(C=C4)N
InChI
InChI=1S/C17H14ClNO2/c18-13-5-7-15-16-10(13)2-1-3-11(16)17(20)12-8-9(19)4-6-14(12)21-15/h4-8,11H,1-3,19H2
InChIKey
JZSLTAUWGZQYLW-UHFFFAOYSA-N
Compound name
6-amino-15-chloro-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07132 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07860 166.0
[M+Na]+ 322.06054 175.8
[M-H]- 298.06404 173.1
[M+NH4]+ 317.10514 183.5
[M+K]+ 338.03448 174.5
[M+H-H2O]+ 282.06858 161.4
[M+HCOO]- 344.06952 178.7
[M+CH3COO]- 358.08517 177.6
[M+Na-2H]- 320.04599 172.4
[M]+ 299.07077 165.0
[M]- 299.07187 165.0
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.