CID 4616248

Tricyclo(6.2.0.0(3,6))deca-1(8),2,6-triene-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C12H12O2
SMILES
COC(=O)C1=C2CCC2=CC3=C1CC3
InChI
InChI=1S/C12H12O2/c1-14-12(13)11-9-4-2-7(9)6-8-3-5-10(8)11/h6H,2-5H2,1H3
InChIKey
IQFQTOMKIMEOJA-UHFFFAOYSA-N
Compound name
methyl tricyclo[6.2.0.03,6]deca-1(8),2,6-triene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.08372 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.090996 130.5
[M+Na]+ 211.072938 136.9
[M-H]- 187.076444 136.0
[M+NH4]+ 206.117543 139.2
[M+K]+ 227.046878 140.8
[M+H-H2O]+ 171.080980 116.6
[M+HCOO]- 233.081921 148.7
[M+CH3COO]- 247.097571 197.5
[M+Na-2H]- 209.058386 137.0
[M]+ 188.08317142 149.3
[M]- 188.08426858 149.3
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.