CID 129065

E-6080

Structural Information

Molecular Formula
C17H19N3O3S2
SMILES
CC1=C(C(=C(C2=C1N=C(S2)NCC3=CC=C(C=C3)S(=O)(=O)N)C)O)C
InChI
InChI=1S/C17H19N3O3S2/c1-9-10(2)15(21)11(3)16-14(9)20-17(24-16)19-8-12-4-6-13(7-5-12)25(18,22)23/h4-7,21H,8H2,1-3H3,(H,19,20)(H2,18,22,23)
InChIKey
IKIAJUVGDUYASS-UHFFFAOYSA-N
Compound name
4-[[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]methyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

38
Patents

377.0868 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09408 185.4
[M+Na]+ 400.07602 196.3
[M-H]- 376.07952 190.9
[M+NH4]+ 395.12062 199.0
[M+K]+ 416.04996 188.8
[M+H-H2O]+ 360.08406 179.1
[M+HCOO]- 422.08500 197.8
[M+CH3COO]- 436.10065 218.4
[M+Na-2H]- 398.06147 186.9
[M]+ 377.08625 190.9
[M]- 377.08735 190.9
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