CID 4680172

4,4,5,5-tetramethyl-2-[(phenylsulfanyl)methyl]-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C13H19BO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)CSC2=CC=CC=C2
InChI
InChI=1S/C13H19BO2S/c1-12(2)13(3,4)16-14(15-12)10-17-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKey
DGPGLPBMZOKGON-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-(phenylsulfanylmethyl)-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

250.11989 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12717 151.1
[M+Na]+ 273.10911 160.0
[M-H]- 249.11261 159.6
[M+NH4]+ 268.15371 172.6
[M+K]+ 289.08305 159.8
[M+H-H2O]+ 233.11715 147.0
[M+HCOO]- 295.11809 167.5
[M+CH3COO]- 309.13374 191.4
[M+Na-2H]- 271.09456 155.4
[M]+ 250.11934 156.1
[M]- 250.12044 156.1
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