CID 2752776

5-chlorobicyclo[4.2.0]octa-1,3,5-trien-7-one

Structural Information

Molecular Formula
C8H5ClO
SMILES
C1C2=C(C1=O)C(=CC=C2)Cl
InChI
InChI=1S/C8H5ClO/c9-6-3-1-2-5-4-7(10)8(5)6/h1-3H,4H2
InChIKey
MRSHZFYWLHRVTR-UHFFFAOYSA-N
Compound name
5-chlorobicyclo[4.2.0]octa-1(6),2,4-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

152.0029 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.01018 117.9
[M+Na]+ 174.99212 128.7
[M-H]- 150.99562 123.2
[M+NH4]+ 170.03672 135.3
[M+K]+ 190.96606 127.7
[M+H-H2O]+ 135.00016 109.7
[M+HCOO]- 197.00110 137.2
[M+CH3COO]- 211.01675 178.8
[M+Na-2H]- 172.97757 126.9
[M]+ 152.00235 129.5
[M]- 152.00345 129.5
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