CID 70701426

Ml355

Structural Information

Molecular Formula
C21H19N3O4S2
SMILES
COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
InChIKey
OWHBVKBNNRYMIN-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

29
Patents

441.0817 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08898 198.6
[M+Na]+ 464.07092 207.6
[M-H]- 440.07442 207.0
[M+NH4]+ 459.11552 208.8
[M+K]+ 480.04486 200.1
[M+H-H2O]+ 424.07896 190.9
[M+HCOO]- 486.07990 212.5
[M+CH3COO]- 500.09555 207.8
[M+Na-2H]- 462.05637 203.9
[M]+ 441.08115 204.5
[M]- 441.08225 204.5
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