CID 23450

7021-46-7

Structural Information

Molecular Formula
C7H7NO2
SMILES
C1=CC(=O)C(=CC=C1N)O
InChI
InChI=1S/C7H7NO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,8H2,(H,9,10)
InChIKey
SJJUTRFFONLOHZ-UHFFFAOYSA-N
Compound name
5-amino-2-hydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

137.04768 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 120.7
[M+Na]+ 160.03690 127.6
[M-H]- 136.04040 124.6
[M+NH4]+ 155.08150 140.2
[M+K]+ 176.01084 130.8
[M+H-H2O]+ 120.04494 116.4
[M+HCOO]- 182.04588 144.5
[M+CH3COO]- 196.06153 174.6
[M+Na-2H]- 158.02235 127.0
[M]+ 137.04713 116.1
[M]- 137.04823 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

literature stripe

Patent stripe

patents stripe