CID 147826

124959-47-3

Structural Information

Molecular Formula
C16H17N3S3
SMILES
CN(C)CCSC1=NC(=CC(=N1)C2=CC=CS2)C3=CC=CS3
InChI
InChI=1S/C16H17N3S3/c1-19(2)7-10-22-16-17-12(14-5-3-8-20-14)11-13(18-16)15-6-4-9-21-15/h3-6,8-9,11H,7,10H2,1-2H3
InChIKey
PSZBNZNJMXRFGI-UHFFFAOYSA-N
Compound name
2-(4,6-dithiophen-2-ylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

347.05847 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.06575 175.4
[M+Na]+ 370.04769 187.4
[M-H]- 346.05119 184.8
[M+NH4]+ 365.09229 191.8
[M+K]+ 386.02163 180.5
[M+H-H2O]+ 330.05573 169.0
[M+HCOO]- 392.05667 187.0
[M+CH3COO]- 406.07232 187.2
[M+Na-2H]- 368.03314 173.3
[M]+ 347.05792 181.6
[M]- 347.05902 181.6
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

patents stripe