CID 28293847

3-chloro-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-one

Structural Information

Molecular Formula
C11H11ClO
SMILES
C1CCC(=O)C2=C(C1)C=CC(=C2)Cl
InChI
InChI=1S/C11H11ClO/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7H,1-4H2
InChIKey
MAZWTWNQNWOKGG-UHFFFAOYSA-N
Compound name
3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

194.04984 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.057116 134.8
[M+Na]+ 217.039058 142.8
[M-H]- 193.042564 140.1
[M+NH4]+ 212.083663 155.3
[M+K]+ 233.012998 142.4
[M+H-H2O]+ 177.047100 131.1
[M+HCOO]- 239.048041 151.4
[M+CH3COO]- 253.063691 148.0
[M+Na-2H]- 215.024506 141.2
[M]+ 194.04929142 131.8
[M]- 194.05038858 131.8
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

patents stripe