CID 752646

3-allyl-4-amino-5-[(4-methyl-1-piperazinyl)carbonyl]-1,3-thiazole-2(3h)-thione

Structural Information

Molecular Formula
C12H18N4OS2
SMILES
CN1CCN(CC1)C(=O)C2=C(N(C(=S)S2)CC=C)N
InChI
InChI=1S/C12H18N4OS2/c1-3-4-16-10(13)9(19-12(16)18)11(17)15-7-5-14(2)6-8-15/h3H,1,4-8,13H2,2H3
InChIKey
NJNYCORKGJMPCH-UHFFFAOYSA-N
Compound name
(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

298.0922 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09948 166.7
[M+Na]+ 321.08142 175.1
[M-H]- 297.08492 168.9
[M+NH4]+ 316.12602 180.5
[M+K]+ 337.05536 168.6
[M+H-H2O]+ 281.08946 159.6
[M+HCOO]- 343.09040 173.8
[M+CH3COO]- 357.10605 202.1
[M+Na-2H]- 319.06687 161.2
[M]+ 298.09165 165.1
[M]- 298.09275 165.1
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.