CID 12773

4-aminotropolone

Structural Information

Molecular Formula
C7H7NO2
SMILES
C1=CC(=CC(=O)C(=C1)O)N
InChI
InChI=1S/C7H7NO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,8H2,(H,9,10)
InChIKey
JKYMBLYJMSXPCM-UHFFFAOYSA-N
Compound name
6-amino-2-hydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

137.04768 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 122.1
[M+Na]+ 160.03690 132.1
[M+NH4]+ 155.08150 129.4
[M+K]+ 176.01084 128.9
[M-H]- 136.04040 123.6
[M+Na-2H]- 158.02235 128.5
[M]+ 137.04713 123.8
[M]- 137.04823 123.8
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