CID 12206522

5-chloro-1,2,3,4-tetrahydronaphthalen-1-one

Structural Information

Molecular Formula
C10H9ClO
SMILES
C1CC2=C(C=CC=C2Cl)C(=O)C1
InChI
InChI=1S/C10H9ClO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5H,2-3,6H2
InChIKey
KCJYJBGXUCXUPC-UHFFFAOYSA-N
Compound name
5-chloro-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

180.0342 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04148 133.2
[M+Na]+ 203.02342 142.6
[M-H]- 179.02692 137.7
[M+NH4]+ 198.06802 155.5
[M+K]+ 218.99736 138.2
[M+H-H2O]+ 163.03146 128.7
[M+HCOO]- 225.03240 150.4
[M+CH3COO]- 239.04805 179.7
[M+Na-2H]- 201.00887 140.4
[M]+ 180.03365 133.0
[M]- 180.03475 133.0
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

patents stripe