CID 119031476

2222959-56-8

Structural Information

Molecular Formula
C13H20BNO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N)SC
InChI
InChI=1S/C13H20BNO2S/c1-12(2)13(3,4)17-14(16-12)9-6-7-10(15)11(8-9)18-5/h6-8H,15H2,1-5H3
InChIKey
KDMYJXVILNWJLT-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

265.13077 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13805 154.8
[M+Na]+ 288.11999 164.4
[M-H]- 264.12349 163.3
[M+NH4]+ 283.16459 175.6
[M+K]+ 304.09393 163.6
[M+H-H2O]+ 248.12803 150.9
[M+HCOO]- 310.12897 171.3
[M+CH3COO]- 324.14462 198.1
[M+Na-2H]- 286.10544 157.6
[M]+ 265.13022 159.0
[M]- 265.13132 159.0
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