CID 123650027

En300-28310899

Structural Information

Molecular Formula
C16H21BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=O)OC(C3)C
InChI
InChI=1S/C16H21BO4/c1-10-8-11-9-12(6-7-13(11)14(18)19-10)17-20-15(2,3)16(4,5)21-17/h6-7,9-10H,8H2,1-5H3
InChIKey
KOXPKCYPMJEJSP-UHFFFAOYSA-N
Compound name
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.1533 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.16058 161.3
[M+Na]+ 311.14252 171.2
[M-H]- 287.14602 171.5
[M+NH4]+ 306.18712 180.6
[M+K]+ 327.11646 171.9
[M+H-H2O]+ 271.15056 156.9
[M+HCOO]- 333.15150 177.7
[M+CH3COO]- 347.16715 202.7
[M+Na-2H]- 309.12797 166.4
[M]+ 288.15275 165.1
[M]- 288.15385 165.1
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