CID 481709

Yeb3w2l5p3

Structural Information

Molecular Formula
C14H13BN2O3S
SMILES
B1(C2=CC=CC=C2C=NN1S(=O)(=O)C3=CC=C(C=C3)C)O
InChI
InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKey
UQIDNSKBUXCODH-UHFFFAOYSA-N
Compound name
1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

189
Patents

300.074 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08128 165.5
[M+Na]+ 323.06322 175.2
[M-H]- 299.06672 169.6
[M+NH4]+ 318.10782 178.8
[M+K]+ 339.03716 169.7
[M+H-H2O]+ 283.07126 157.6
[M+HCOO]- 345.07220 178.2
[M+CH3COO]- 359.08785 176.4
[M+Na-2H]- 321.04867 171.2
[M]+ 300.07345 167.2
[M]- 300.07455 167.2
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