CID 124846127

2-(3-isothiocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C13H16BNO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N=C=S
InChI
InChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)10-6-5-7-11(8-10)15-9-18/h5-8H,1-4H3
InChIKey
IFEBGKYCPRDBJV-UHFFFAOYSA-N
Compound name
2-(3-isothiocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0995 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.106776 152.8
[M+Na]+ 284.088718 162.7
[M-H]- 260.092224 163.0
[M+NH4]+ 279.133323 174.3
[M+K]+ 300.062658 162.0
[M+H-H2O]+ 244.096760 148.5
[M+HCOO]- 306.097701 171.9
[M+CH3COO]- 320.113351 197.7
[M+Na-2H]- 282.074166 157.6
[M]+ 261.09895142 157.9
[M]- 261.10004858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.