CID 198574

Rpu8gv26qr

Structural Information

Molecular Formula
C17H22N4OS2
SMILES
CC1=C(SC(=N1)SC)C(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C17H22N4OS2/c1-13-16(24-17(19-13)23-2)14(22)6-8-20-9-11-21(12-10-20)15-5-3-4-7-18-15/h3-5,7H,6,8-12H2,1-2H3
InChIKey
KINMFTWEKMAEJD-UHFFFAOYSA-N
Compound name
1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1235 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13078 181.3
[M+Na]+ 385.11272 188.9
[M-H]- 361.11622 185.4
[M+NH4]+ 380.15732 191.4
[M+K]+ 401.08666 182.4
[M+H-H2O]+ 345.12076 172.5
[M+HCOO]- 407.12170 187.1
[M+CH3COO]- 421.13735 189.8
[M+Na-2H]- 383.09817 176.9
[M]+ 362.12295 182.3
[M]- 362.12405 182.3
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.