CID 3051706

Brn 0837561

Structural Information

Molecular Formula
C14H12N2O2S3
SMILES
CCOC(=O)CSC1=NC(=CS1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C14H12N2O2S3/c1-2-18-12(17)8-20-14-16-10(7-19-14)13-15-9-5-3-4-6-11(9)21-13/h3-7H,2,8H2,1H3
InChIKey
MZWMHKFEZSHUFA-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0061 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.01338 172.6
[M+Na]+ 358.99532 185.2
[M-H]- 334.99882 178.6
[M+NH4]+ 354.03992 190.0
[M+K]+ 374.96926 179.1
[M+H-H2O]+ 319.00336 168.0
[M+HCOO]- 381.00430 181.6
[M+CH3COO]- 395.01995 184.3
[M+Na-2H]- 356.98077 171.5
[M]+ 336.00555 180.5
[M]- 336.00665 180.5
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.