CID 27510

4,5-dihydroxycyclohepta-2,4,6-trien-1-one

Structural Information

Molecular Formula
C7H6O3
SMILES
C1=CC(=C(C=CC1=O)O)O
InChI
InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,9-10H
InChIKey
RHKLONPUIWSHCD-UHFFFAOYSA-N
Compound name
4,5-dihydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

138.0317 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.038976 118.7
[M+Na]+ 161.020918 126.0
[M-H]- 137.024424 121.8
[M+NH4]+ 156.065523 138.1
[M+K]+ 176.994858 129.1
[M+H-H2O]+ 121.028960 115.2
[M+HCOO]- 183.029901 141.0
[M+CH3COO]- 197.045551 170.1
[M+Na-2H]- 159.006366 125.5
[M]+ 138.03115142 115.5
[M]- 138.03224858 115.5
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