CID 137951745

4,4,5,5-tetramethyl-2-(2,5,6,7-tetrahydrooxepin-3-yl)-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C12H21BO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCCCOC2
InChI
InChI=1S/C12H21BO3/c1-11(2)12(3,4)16-13(15-11)10-7-5-6-8-14-9-10/h7H,5-6,8-9H2,1-4H3
InChIKey
NSSSJHYCENRXAR-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

224.15837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.165646 143.3
[M+Na]+ 247.147588 148.1
[M-H]- 223.151094 152.3
[M+NH4]+ 242.192193 161.8
[M+K]+ 263.121528 152.5
[M+H-H2O]+ 207.155630 139.1
[M+HCOO]- 269.156571 160.0
[M+CH3COO]- 283.172221 189.4
[M+Na-2H]- 245.133036 149.1
[M]+ 224.15782142 141.2
[M]- 224.15891858 141.2
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