CID 3001578

Nsc666315

Structural Information

Molecular Formula
C20H16N2S
SMILES
C1CCC2=C(C1)C(=C(C(=S)N2)C#N)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C20H16N2S/c21-12-17-19(16-9-3-4-11-18(16)22-20(17)23)15-10-5-7-13-6-1-2-8-14(13)15/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)
InChIKey
PVYNNTFIYUGFGL-UHFFFAOYSA-N
Compound name
4-naphthalen-1-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.10342 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11070 180.4
[M+Na]+ 339.09264 192.3
[M-H]- 315.09614 184.6
[M+NH4]+ 334.13724 194.0
[M+K]+ 355.06658 180.5
[M+H-H2O]+ 299.10068 166.5
[M+HCOO]- 361.10162 189.1
[M+CH3COO]- 375.11727 188.8
[M+Na-2H]- 337.07809 182.9
[M]+ 316.10287 173.2
[M]- 316.10397 173.2
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.