CID 510497

L383

Structural Information

Molecular Formula
C18H16N4S3
SMILES
CN1C=CN=C1SCC2=NC(=CC=C2)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H16N4S3/c1-22-10-9-19-17(22)23-11-13-5-4-6-14(20-13)12-24-18-21-15-7-2-3-8-16(15)25-18/h2-10H,11-12H2,1H3
InChIKey
BTTABMRJLJUMGX-UHFFFAOYSA-N
Compound name
2-[[6-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridin-2-yl]methylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

384.0537 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06098 180.7
[M+Na]+ 407.04292 195.4
[M-H]- 383.04642 187.6
[M+NH4]+ 402.08752 194.2
[M+K]+ 423.01686 186.6
[M+H-H2O]+ 367.05096 175.1
[M+HCOO]- 429.05190 188.8
[M+CH3COO]- 443.06755 191.7
[M+Na-2H]- 405.02837 179.6
[M]+ 384.05315 187.5
[M]- 384.05425 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.