CID 129896939

2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

Structural Information

Molecular Formula
C13H18BClO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=C(C=C2)O)Cl)C
InChI
InChI=1S/C13H18BClO3/c1-8-9(6-7-10(16)11(8)15)14-17-12(2,3)13(4,5)18-14/h6-7,16H,1-5H3
InChIKey
BTFZTLFXZKHQLJ-UHFFFAOYSA-N
Compound name
2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

268.10376 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11104 153.6
[M+Na]+ 291.09298 167.4
[M+NH4]+ 286.13758 164.7
[M+K]+ 307.06692 160.0
[M-H]- 267.09648 159.2
[M+Na-2H]- 289.07843 161.2
[M]+ 268.10321 157.9
[M]- 268.10431 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe