CID 9796181

Nepicastat

Structural Information

Molecular Formula
C14H15F2N3S
SMILES
C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F
InChI
InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
InChIKey
YZZVIKDAOTXDEB-JTQLQIEISA-N
Compound name
4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

42
References

623
Patents

295.0955 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.10278 163.1
[M+Na]+ 318.08472 173.4
[M-H]- 294.08822 164.3
[M+NH4]+ 313.12932 178.8
[M+K]+ 334.05866 165.4
[M+H-H2O]+ 278.09276 154.4
[M+HCOO]- 340.09370 174.6
[M+CH3COO]- 354.10935 173.3
[M+Na-2H]- 316.07017 161.3
[M]+ 295.09495 158.5
[M]- 295.09605 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe