CID 448793

Cp-94707

Structural Information

Molecular Formula
C21H16N4OS
SMILES
CC1=NC2=C(N1C3=CC=C(C=C3)CN4C5=CC=CC=C5SC4=O)C=CN=C2
InChI
InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
InChIKey
WUOLYUKMMRCXGH-UHFFFAOYSA-N
Compound name
3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

372.1045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11178 188.5
[M+Na]+ 395.09372 203.7
[M-H]- 371.09722 197.8
[M+NH4]+ 390.13832 202.3
[M+K]+ 411.06766 195.4
[M+H-H2O]+ 355.10176 179.6
[M+HCOO]- 417.10270 206.3
[M+CH3COO]- 431.11835 200.5
[M+Na-2H]- 393.07917 190.0
[M]+ 372.10395 196.7
[M]- 372.10505 196.7
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