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]+ 262.10678 152.8
[M+Na]+ 284.08872 162.7
[M-H]- 260.09222 163.0
[M+NH4]+ 279.13332 174.3
[M+K]+ 300.06266 162.0
[M+H-H2O]+ 244.09676 148.5
[M+HCOO]- 306.09770 171.9
[M+CH3COO]- 320.11335 197.7
[M+Na-2H]- 282.07417 157.6
[M]+ 261.09895 157.9
[M]- 261.10005 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.