CID 341583

84586-83-4

Structural Information

Molecular Formula
C16H10ClN3OS3
SMILES
C1=CC=C2C(=C1)N=C(O2)SCN3C(=S)SC(=N3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H10ClN3OS3/c17-11-7-5-10(6-8-11)14-19-20(16(22)24-14)9-23-15-18-12-3-1-2-4-13(12)21-15/h1-8H,9H2
InChIKey
IMZWTCDBEGVVHZ-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.96747 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.97475 182.7
[M+Na]+ 413.95669 199.3
[M-H]- 389.96019 192.2
[M+NH4]+ 409.00129 196.9
[M+K]+ 429.93063 191.3
[M+H-H2O]+ 373.96473 178.8
[M+HCOO]- 435.96567 187.6
[M+CH3COO]- 449.98132 194.7
[M+Na-2H]- 411.94214 181.6
[M]+ 390.96692 191.3
[M]- 390.96802 191.3
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.