CID 150643

75806-94-9

Structural Information

Molecular Formula
C18H19BN2O4S
SMILES
B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)(O)O
InChI
InChI=1S/C18H19BN2O4S/c1-21(2)17-10-4-9-16-15(17)8-5-11-18(16)26(24,25)20-14-7-3-6-13(12-14)19(22)23/h3-12,20,22-23H,1-2H3
InChIKey
TYXMKSYBCDTGDU-UHFFFAOYSA-N
Compound name
[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

138
Patents

370.11584 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12312 181.1
[M+Na]+ 393.10506 186.8
[M-H]- 369.10856 187.1
[M+NH4]+ 388.14966 193.0
[M+K]+ 409.07900 182.9
[M+H-H2O]+ 353.11310 173.2
[M+HCOO]- 415.11404 196.3
[M+CH3COO]- 429.12969 218.2
[M+Na-2H]- 391.09051 185.7
[M]+ 370.11529 183.4
[M]- 370.11639 183.4
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