CID 373102

Nsc649044

Structural Information

Molecular Formula
C9H10O3
SMILES
CC1=CC(=O)C(=C(C=C1)OC)O
InChI
InChI=1S/C9H10O3/c1-6-3-4-8(12-2)9(11)7(10)5-6/h3-5H,1-2H3,(H,10,11)
InChIKey
BEJDCFLPAOQEBD-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.06299 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.07027 125.7
[M+Na]+ 189.05221 133.4
[M-H]- 165.05571 130.2
[M+NH4]+ 184.09681 145.0
[M+K]+ 205.02615 137.0
[M+H-H2O]+ 149.06025 121.9
[M+HCOO]- 211.06119 148.8
[M+CH3COO]- 225.07684 179.4
[M+Na-2H]- 187.03766 131.4
[M]+ 166.06244 125.3
[M]- 166.06354 125.3
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

No patent data available for this compound.