CID 404453

Nsc720659

Structural Information

Molecular Formula
C16H10ClN3OS2
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=C(N(C(=S)S3)C4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C16H10ClN3OS2/c17-9-5-7-10(8-6-9)20-14(18)13(23-16(20)22)15-19-11-3-1-2-4-12(11)21-15/h1-8H,18H2
InChIKey
MZTLBUMMRXORCS-UHFFFAOYSA-N
Compound name
4-amino-5-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)-1,3-thiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.9954 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.00268 179.4
[M+Na]+ 381.98462 195.2
[M-H]- 357.98812 190.4
[M+NH4]+ 377.02922 195.4
[M+K]+ 397.95856 187.7
[M+H-H2O]+ 341.99266 174.5
[M+HCOO]- 403.99360 190.5
[M+CH3COO]- 418.00925 192.4
[M+Na-2H]- 379.97007 178.7
[M]+ 358.99485 187.2
[M]- 358.99595 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

No patent data available for this compound.