CID 3021520

Piperazine, 1-(2-(2-(ethylthio)-4-methyl-5-thiazolyl)ethyl)-4-(2-methylphenyl)-, trihydrochloride

Structural Information

Molecular Formula
C19H27N3S2
SMILES
CCSC1=NC(=C(S1)CCN2CCN(CC2)C3=CC=CC=C3C)C
InChI
InChI=1S/C19H27N3S2/c1-4-23-19-20-16(3)18(24-19)9-10-21-11-13-22(14-12-21)17-8-6-5-7-15(17)2/h5-8H,4,9-14H2,1-3H3
InChIKey
WISZEAWDHAQQRV-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.16464 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17192 182.9
[M+Na]+ 384.15386 190.7
[M-H]- 360.15736 188.1
[M+NH4]+ 379.19846 194.9
[M+K]+ 400.12780 183.5
[M+H-H2O]+ 344.16190 174.3
[M+HCOO]- 406.16284 189.9
[M+CH3COO]- 420.17849 191.8
[M+Na-2H]- 382.13931 177.6
[M]+ 361.16409 184.4
[M]- 361.16519 184.4
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.