CID 43657837

4-(4-ethylpiperazin-1-yl)-3-fluorobenzene-1-carbothioamide

Structural Information

Molecular Formula
C13H18FN3S
SMILES
CCN1CCN(CC1)C2=C(C=C(C=C2)C(=S)N)F
InChI
InChI=1S/C13H18FN3S/c1-2-16-5-7-17(8-6-16)12-4-3-10(13(15)18)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H2,15,18)
InChIKey
KMCKYRVQHQFOGV-UHFFFAOYSA-N
Compound name
4-(4-ethylpiperazin-1-yl)-3-fluorobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12054 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.127816 160.0
[M+Na]+ 290.109758 166.3
[M-H]- 266.113264 161.6
[M+NH4]+ 285.154363 173.9
[M+K]+ 306.083698 160.8
[M+H-H2O]+ 250.117800 150.8
[M+HCOO]- 312.118741 171.1
[M+CH3COO]- 326.134391 199.4
[M+Na-2H]- 288.095206 158.3
[M]+ 267.11999142 154.9
[M]- 267.12108858 154.9
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.