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

4
Patents

137.04768 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.054956 120.7
[M+Na]+ 160.036898 127.6
[M-H]- 136.040404 124.6
[M+NH4]+ 155.081503 140.2
[M+K]+ 176.010838 130.8
[M+H-H2O]+ 120.044940 116.4
[M+HCOO]- 182.045881 144.5
[M+CH3COO]- 196.061531 174.6
[M+Na-2H]- 158.022346 127.0
[M]+ 137.04713142 116.1
[M]- 137.04822858 116.1
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