CID 47625

Antibiotic xk-100

Structural Information

Molecular Formula
C8H8O3
SMILES
COC1=CC(=O)C(=CC=C1)O
InChI
InChI=1S/C8H8O3/c1-11-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)
InChIKey
LCPIUODQEAEATK-UHFFFAOYSA-N
Compound name
2-hydroxy-6-methoxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

152.04735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05463 122.1
[M+Na]+ 175.03657 129.3
[M-H]- 151.04007 126.4
[M+NH4]+ 170.08117 141.6
[M+K]+ 191.01051 133.0
[M+H-H2O]+ 135.04461 118.2
[M+HCOO]- 197.04555 145.5
[M+CH3COO]- 211.06120 175.4
[M+Na-2H]- 173.02202 128.9
[M]+ 152.04680 121.0
[M]- 152.04790 121.0
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