CID 404450

Nsc720656

Structural Information

Molecular Formula
C17H13N3OS2
SMILES
C1=CC=C(C=C1)CN2C(=C(SC2=S)C3=NC4=CC=CC=C4O3)N
InChI
InChI=1S/C17H13N3OS2/c18-15-14(16-19-12-8-4-5-9-13(12)21-16)23-17(22)20(15)10-11-6-2-1-3-7-11/h1-9H,10,18H2
InChIKey
LCJCFDAAJXXNFT-UHFFFAOYSA-N
Compound name
4-amino-5-(1,3-benzoxazol-2-yl)-3-benzyl-1,3-thiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.05002 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.05730 174.5
[M+Na]+ 362.03924 188.8
[M-H]- 338.04274 185.1
[M+NH4]+ 357.08384 190.3
[M+K]+ 378.01318 182.0
[M+H-H2O]+ 322.04728 168.9
[M+HCOO]- 384.04822 190.1
[M+CH3COO]- 398.06387 187.4
[M+Na-2H]- 360.02469 174.7
[M]+ 339.04947 180.4
[M]- 339.05057 180.4
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.