CID 510496

L396

Structural Information

Molecular Formula
C19H16N4S3
SMILES
CC1=NC(=NC=C1)SCC2=NC(=CC=C2)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H16N4S3/c1-13-9-10-20-18(21-13)24-11-14-5-4-6-15(22-14)12-25-19-23-16-7-2-3-8-17(16)26-19/h2-10H,11-12H2,1H3
InChIKey
CYKMTJVCGWGZIX-UHFFFAOYSA-N
Compound name
2-[[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridin-2-yl]methylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

396.0537 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06098 182.0
[M+Na]+ 419.04292 195.6
[M-H]- 395.04642 187.6
[M+NH4]+ 414.08752 192.6
[M+K]+ 435.01686 185.1
[M+H-H2O]+ 379.05096 174.9
[M+HCOO]- 441.05190 188.4
[M+CH3COO]- 455.06755 191.8
[M+Na-2H]- 417.02837 183.7
[M]+ 396.05315 187.2
[M]- 396.05425 187.2
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