CID 3056315

73688-90-1

Structural Information

Molecular Formula
C11H16BNO2S
SMILES
B1(OCCNCCO1)C2=CC=C(C=C2)SC
InChI
InChI=1S/C11H16BNO2S/c1-16-11-4-2-10(3-5-11)12-14-8-6-13-7-9-15-12/h2-5,13H,6-9H2,1H3
InChIKey
NIHZKOVNUAYDRG-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylphenyl)-1,3,6,2-dioxazaborocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.09949 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10677 147.3
[M+Na]+ 260.08871 151.6
[M-H]- 236.09221 149.7
[M+NH4]+ 255.13331 153.6
[M+K]+ 276.06265 152.1
[M+H-H2O]+ 220.09675 143.4
[M+HCOO]- 282.09769 152.9
[M+CH3COO]- 296.11334 152.0
[M+Na-2H]- 258.07416 147.6
[M]+ 237.09894 146.5
[M]- 237.10004 146.5
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.