CID 128646

3,7-dihydroxytropolone

Structural Information

Molecular Formula
C7H6O4
SMILES
C1=CC(=O)C(=C(C(=C1)O)O)O
InChI
InChI=1S/C7H6O4/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H3,8,9,10,11)
InChIKey
HQLHJCFATKAUSO-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1208
Patents

154.02661 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03389 122.1
[M+Na]+ 177.01583 129.6
[M-H]- 153.01933 124.2
[M+NH4]+ 172.06043 140.3
[M+K]+ 192.98977 132.8
[M+H-H2O]+ 137.02387 118.5
[M+HCOO]- 199.02481 143.0
[M+CH3COO]- 213.04046 171.0
[M+Na-2H]- 175.00128 127.6
[M]+ 154.02606 118.7
[M]- 154.02716 118.7
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