CID 443293

5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate

Structural Information

Molecular Formula
C16H17N3O4S2
SMILES
CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3
InChI
InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)
InChIKey
LPZDTQCWCMPFND-UHFFFAOYSA-N
Compound name
[5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

18
Patents

379.06604 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07332 185.2
[M+Na]+ 402.05526 196.6
[M-H]- 378.05876 190.1
[M+NH4]+ 397.09986 197.8
[M+K]+ 418.02920 190.1
[M+H-H2O]+ 362.06330 178.7
[M+HCOO]- 424.06424 196.9
[M+CH3COO]- 438.07989 214.3
[M+Na-2H]- 400.04071 187.9
[M]+ 379.06549 193.3
[M]- 379.06659 193.3
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