CID 170914878

Methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1(CC2=C1C=CC(=C2)O)C(=O)OC

InChI

InChI=1S/C11H12O3/c1-11(10(13)14-2)6-7-5-8(12)3-4-9(7)11/h3-5,12H,6H2,1-2H3

InChIKey

XUZWXCLPPVVISW-UHFFFAOYSA-N

Compound name

methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.07864 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.085916	139.7
[M+Na]+	215.067858	147.9
[M-H]-	191.071364	143.7
[M+NH4]+	210.112463	155.6
[M+K]+	231.041798	149.0
[M+H-H2O]+	175.075900	130.6
[M+HCOO]-	237.076841	160.0
[M+CH3COO]-	251.092491	185.0
[M+Na-2H]-	213.053306	146.1
[M]+	192.07809142	150.9
[M]-	192.07918858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.