CID 3051701

Brn 0809484

Structural Information

Molecular Formula
C12H8N2OS3
SMILES
CC(=S)OC1=NC(=CS1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C12H8N2OS3/c1-7(16)15-12-14-9(6-17-12)11-13-8-4-2-3-5-10(8)18-11/h2-6H,1H3
InChIKey
QPAWULTWOWPBFV-UHFFFAOYSA-N
Compound name
O-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.9799 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.98718 161.0
[M+Na]+ 314.96912 175.0
[M-H]- 290.97262 167.5
[M+NH4]+ 310.01372 180.3
[M+K]+ 330.94306 168.8
[M+H-H2O]+ 274.97716 156.9
[M+HCOO]- 336.97810 170.4
[M+CH3COO]- 350.99375 173.8
[M+Na-2H]- 312.95457 160.4
[M]+ 291.97935 167.1
[M]- 291.98045 167.1
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.