CID 2187510

57037-02-2

Structural Information

Molecular Formula
C16H19N3OS2
SMILES
CC1=CC=C(C=C1)N2C(=C(SC2=S)C(=O)N3CCCCC3)N
InChI
InChI=1S/C16H19N3OS2/c1-11-5-7-12(8-6-11)19-14(17)13(22-16(19)21)15(20)18-9-3-2-4-10-18/h5-8H,2-4,9-10,17H2,1H3
InChIKey
BFXQLVOIGMTRRF-UHFFFAOYSA-N
Compound name
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

333.09695 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.104226 175.0
[M+Na]+ 356.086168 183.1
[M-H]- 332.089674 181.6
[M+NH4]+ 351.130773 188.6
[M+K]+ 372.060108 175.9
[M+H-H2O]+ 316.094210 167.6
[M+HCOO]- 378.095151 183.8
[M+CH3COO]- 392.110801 184.7
[M+Na-2H]- 354.071616 170.6
[M]+ 333.09640142 172.9
[M]- 333.09749858 172.9
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.