CID 404451

Nsc720657

Structural Information

Molecular Formula
C14H15N3OS2
SMILES
CCCCN1C(=C(SC1=S)C2=NC3=CC=CC=C3O2)N
InChI
InChI=1S/C14H15N3OS2/c1-2-3-8-17-12(15)11(20-14(17)19)13-16-9-6-4-5-7-10(9)18-13/h4-7H,2-3,8,15H2,1H3
InChIKey
GXQUPLDZEIBMRH-UHFFFAOYSA-N
Compound name
4-amino-5-(1,3-benzoxazol-2-yl)-3-butyl-1,3-thiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.06564 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07292 166.3
[M+Na]+ 328.05486 180.0
[M-H]- 304.05836 173.5
[M+NH4]+ 323.09946 183.8
[M+K]+ 344.02880 174.3
[M+H-H2O]+ 288.06290 161.1
[M+HCOO]- 350.06384 181.0
[M+CH3COO]- 364.07949 179.3
[M+Na-2H]- 326.04031 165.5
[M]+ 305.06509 173.3
[M]- 305.06619 173.3
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.