CID 657993

Nsc666323

Structural Information

Molecular Formula
C16H14N2OS
SMILES
COC1=CC=C(C=C1)C2=C(C(=S)NC3=C2CCC3)C#N
InChI
InChI=1S/C16H14N2OS/c1-19-11-7-5-10(6-8-11)15-12-3-2-4-14(12)18-16(20)13(15)9-17/h5-8H,2-4H2,1H3,(H,18,20)
InChIKey
IVCIQZKVLKGZAG-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

282.08267 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08995 171.2
[M+Na]+ 305.07189 184.0
[M-H]- 281.07539 176.0
[M+NH4]+ 300.11649 187.4
[M+K]+ 321.04583 175.4
[M+H-H2O]+ 265.07993 158.3
[M+HCOO]- 327.08087 183.6
[M+CH3COO]- 341.09652 181.5
[M+Na-2H]- 303.05734 171.1
[M]+ 282.08212 167.4
[M]- 282.08322 167.4
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