CID 171833

6-methyl-2(propane-1-sulfonyl)-2h-thieno[3,2-d][1,2,3]diazaborinin-1-ol

Structural Information

Molecular Formula
C9H13BN2O3S2
SMILES
B1(C2=C(C=NN1S(=O)(=O)CCC)SC(=C2)C)O
InChI
InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
InChIKey
TVXLILKNSPCVRB-UHFFFAOYSA-N
Compound name
1-hydroxy-6-methyl-2-propylsulfonylthieno[3,2-d]diazaborinine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

2
Patents

272.04605 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05333 157.1
[M+Na]+ 295.03527 167.6
[M-H]- 271.03877 158.0
[M+NH4]+ 290.07987 174.4
[M+K]+ 311.00921 163.0
[M+H-H2O]+ 255.04331 152.3
[M+HCOO]- 317.04425 165.5
[M+CH3COO]- 331.05990 191.2
[M+Na-2H]- 293.02072 158.3
[M]+ 272.04550 161.6
[M]- 272.04660 161.6
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