CID 19691

2-chlorotropone

Structural Information

Molecular Formula
C7H5ClO
SMILES
C1=CC=C(C(=O)C=C1)Cl
InChI
InChI=1S/C7H5ClO/c8-6-4-2-1-3-5-7(6)9/h1-5H
InChIKey
MTHNMAUDCHXFMM-UHFFFAOYSA-N
Compound name
2-chlorocyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

140.0029 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.01018 119.1
[M+Na]+ 162.99212 131.9
[M+NH4]+ 158.03672 128.1
[M+K]+ 178.96606 126.5
[M-H]- 138.99562 121.6
[M+Na-2H]- 160.97757 127.7
[M]+ 140.00235 122.0
[M]- 140.00345 122.0
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