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
1
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]+ 341.08891 188.5
[M+Na]+ 363.07085 200.6
[M-H]- 339.07435 193.6
[M+NH4]+ 358.11545 202.6
[M+K]+ 379.04479 195.2
[M+H-H2O]+ 323.07889 175.2
[M+HCOO]- 385.07983 193.9
[M+CH3COO]- 399.09548 196.6
[M+Na-2H]- 361.05630 184.6
[M]+ 340.08108 183.4
[M]- 340.08218 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.