CID 6450478

Tenilapine

Structural Information

Molecular Formula
C17H16N4S2
SMILES
CN1CCN(CC1)C2=NC3=CSC=C3/C(=C/C#N)/C4=CSC=C42
InChI
InChI=1S/C17H16N4S2/c1-20-4-6-21(7-5-20)17-15-10-22-8-13(15)12(2-3-18)14-9-23-11-16(14)19-17/h2,8-11H,4-7H2,1H3/b12-2+
InChIKey
RVQVUMIXBGFJLZ-SWGQDTFXSA-N
Compound name
(2E)-2-[9-(4-methylpiperazin-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

142
Patents

340.08163 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.088906 188.5
[M+Na]+ 363.070848 200.6
[M-H]- 339.074354 193.6
[M+NH4]+ 358.115453 202.6
[M+K]+ 379.044788 195.2
[M+H-H2O]+ 323.078890 175.2
[M+HCOO]- 385.079831 193.9
[M+CH3COO]- 399.095481 196.6
[M+Na-2H]- 361.056296 184.6
[M]+ 340.08108142 183.4
[M]- 340.08217858 183.4
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