CID 67193893

1258963-20-0

Structural Information

Molecular Formula
C15H18BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)OC)C#N
InChI
InChI=1S/C15H18BNO4/c1-14(2)15(3,4)21-16(20-14)12-7-6-10(13(18)19-5)8-11(12)9-17/h6-8H,1-5H3
InChIKey
SNAJGLQVZIMTED-UHFFFAOYSA-N
Compound name
methyl 3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

287.13287 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14015 158.1
[M+Na]+ 310.12209 170.4
[M-H]- 286.12559 165.8
[M+NH4]+ 305.16669 175.8
[M+K]+ 326.09603 168.0
[M+H-H2O]+ 270.13013 147.1
[M+HCOO]- 332.13107 175.1
[M+CH3COO]- 346.14672 211.2
[M+Na-2H]- 308.10754 162.0
[M]+ 287.13232 158.4
[M]- 287.13342 158.4
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