CID 129946680

1356642-60-8

Structural Information

Molecular Formula
C13H16BClO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C=O)Cl
InChI
InChI=1S/C13H16BClO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-8H,1-4H3
InChIKey
UPFNNHCCFWUAEW-UHFFFAOYSA-N
Compound name
3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

266.0881 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09538 151.7
[M+Na]+ 289.07732 163.1
[M-H]- 265.08082 160.8
[M+NH4]+ 284.12192 173.2
[M+K]+ 305.05126 161.4
[M+H-H2O]+ 249.08536 148.5
[M+HCOO]- 311.08630 168.6
[M+CH3COO]- 325.10195 195.1
[M+Na-2H]- 287.06277 157.2
[M]+ 266.08755 158.0
[M]- 266.08865 158.0
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