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]+ 268.12782 160.0
[M+Na]+ 290.10976 166.3
[M-H]- 266.11326 161.6
[M+NH4]+ 285.15436 173.9
[M+K]+ 306.08370 160.8
[M+H-H2O]+ 250.11780 150.8
[M+HCOO]- 312.11874 171.1
[M+CH3COO]- 326.13439 199.4
[M+Na-2H]- 288.09521 158.3
[M]+ 267.11999 154.9
[M]- 267.12109 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.