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]-2-pyridinyl]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

literature stripe

Patent stripe

patents stripe