CID 4962642

847744-24-5

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
C1CC2=C3C(=CC(=C2)C(=O)CCl)CC(=O)N3C1
InChI
InChI=1S/C13H12ClNO2/c14-7-11(16)9-4-8-2-1-3-15-12(17)6-10(5-9)13(8)15/h4-5H,1-3,6-7H2
InChIKey
KRFPREPGGHPLOB-UHFFFAOYSA-N
Compound name
6-(2-chloroacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

249.05565 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 154.2
[M+Na]+ 272.04487 163.2
[M-H]- 248.04837 157.2
[M+NH4]+ 267.08947 175.2
[M+K]+ 288.01881 158.0
[M+H-H2O]+ 232.05291 148.5
[M+HCOO]- 294.05385 167.4
[M+CH3COO]- 308.06950 166.3
[M+Na-2H]- 270.03032 157.3
[M]+ 249.05510 155.9
[M]- 249.05620 155.9
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.