CID 443292

E 3040

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3
InChI
InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
InChIKey
IONAQTGMWFXHIX-UHFFFAOYSA-N
Compound name
5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

53
Patents

299.10922 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 167.8
[M+Na]+ 322.09844 179.7
[M-H]- 298.10194 173.3
[M+NH4]+ 317.14304 184.0
[M+K]+ 338.07238 173.1
[M+H-H2O]+ 282.10648 160.5
[M+HCOO]- 344.10742 185.7
[M+CH3COO]- 358.12307 180.1
[M+Na-2H]- 320.08389 170.1
[M]+ 299.10867 173.1
[M]- 299.10977 173.1
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