CID 477452

2-(4-methoxy-benzylsulfanyl)-isonicotinonitrile

Structural Information

Molecular Formula
C14H12N2OS
SMILES
COC1=CC=C(C=C1)CSC2=NC=CC(=C2)C#N
InChI
InChI=1S/C14H12N2OS/c1-17-13-4-2-11(3-5-13)10-18-14-8-12(9-15)6-7-16-14/h2-8H,10H2,1H3
InChIKey
YWDSDAAWXYWDAT-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.06705 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07433 159.8
[M+Na]+ 279.05627 170.8
[M-H]- 255.05977 164.6
[M+NH4]+ 274.10087 174.4
[M+K]+ 295.03021 165.3
[M+H-H2O]+ 239.06431 145.5
[M+HCOO]- 301.06525 174.6
[M+CH3COO]- 315.08090 170.5
[M+Na-2H]- 277.04172 162.8
[M]+ 256.06650 158.1
[M]- 256.06760 158.1
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.