CID 19691

2-chloro-2,4,6-cycloheptatrien-1-one

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

57
Patents

140.0029 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.010176 117.4
[M+Na]+ 162.992118 126.3
[M-H]- 138.995624 122.5
[M+NH4]+ 158.036723 138.8
[M+K]+ 178.966058 127.7
[M+H-H2O]+ 123.000160 114.0
[M+HCOO]- 185.001101 138.0
[M+CH3COO]- 199.016751 173.9
[M+Na-2H]- 160.977566 125.6
[M]+ 140.00235142 116.4
[M]- 140.00344858 116.4
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