CID 36917

3-hydroxytropolone

Structural Information

Molecular Formula
C7H6O3
SMILES
C1=CC(=C(C(=O)C=C1)O)O
InChI
InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)
InChIKey
ABNPYUDYGCGOTK-UHFFFAOYSA-N
Compound name
2,3-dihydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

115
Patents

138.0317 Da
Monoisotopic Mass

0.8
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