CID 27565

2-amino-5-hydroxy-2,4,6-cycloheptatrien-1-one

Structural Information

Molecular Formula
C7H7NO2
SMILES
C1=CC(=C(C=CC1=O)O)N
InChI
InChI=1S/C7H7NO2/c8-6-3-1-5(9)2-4-7(6)10/h1-4,10H,8H2
InChIKey
OCJHCMZWHYSFPN-UHFFFAOYSA-N
Compound name
4-amino-5-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

0.0
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

No literature data available for this compound.

Patent stripe

patents stripe