CID 73330716

2-[(1e,3e)-4-[6-(methylamino)pyridin-3-yl]buta-1,3-dien-1-yl]-1,3-benzothiazol-6-ol dihydrochloride

Structural Information

Molecular Formula
C17H15N3OS
SMILES
CNC1=NC=C(C=C1)/C=C/C=C/C2=NC3=C(S2)C=C(C=C3)O
InChI
InChI=1S/C17H15N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h2-11,21H,1H3,(H,18,19)/b4-2+,5-3+
InChIKey
LBCRWMJTAFCLCL-ZUVMSYQZSA-N
Compound name
2-[(1E,3E)-4-[6-(methylamino)pyridin-3-yl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

309.0936 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10088 170.5
[M+Na]+ 332.08282 181.1
[M-H]- 308.08632 175.2
[M+NH4]+ 327.12742 185.7
[M+K]+ 348.05676 173.0
[M+H-H2O]+ 292.09086 162.7
[M+HCOO]- 354.09180 188.7
[M+CH3COO]- 368.10745 181.9
[M+Na-2H]- 330.06827 173.7
[M]+ 309.09305 173.7
[M]- 309.09415 173.7
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