CID 5277346

832099-18-0

Structural Information

Molecular Formula
C18H20FN3S
SMILES
C1CN(CCC1C2=CC=CC=C2)C3=C(C=C(C=C3)NC(=S)N)F
InChI
InChI=1S/C18H20FN3S/c19-16-12-15(21-18(20)23)6-7-17(16)22-10-8-14(9-11-22)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2,(H3,20,21,23)
InChIKey
LXSWDBAGQAKOJV-UHFFFAOYSA-N
Compound name
[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

329.1362 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14348 174.7
[M+Na]+ 352.12542 179.5
[M-H]- 328.12892 180.3
[M+NH4]+ 347.17002 186.5
[M+K]+ 368.09936 172.3
[M+H-H2O]+ 312.13346 164.5
[M+HCOO]- 374.13440 188.0
[M+CH3COO]- 388.15005 183.3
[M+Na-2H]- 350.11087 174.1
[M]+ 329.13565 167.7
[M]- 329.13675 167.7
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

patents stripe