CID 660416

Mls000036167

Structural Information

Molecular Formula
C13H11N3S
SMILES
CSC1=NC=CC(=C1C#N)NC2=CC=CC=C2
InChI
InChI=1S/C13H11N3S/c1-17-13-11(9-14)12(7-8-15-13)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKey
HUYFPEVZNOMRGY-UHFFFAOYSA-N
Compound name
4-anilino-2-methylsulfanylpyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

241.06737 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07465 157.6
[M+Na]+ 264.05659 168.2
[M-H]- 240.06009 162.3
[M+NH4]+ 259.10119 172.4
[M+K]+ 280.03053 162.4
[M+H-H2O]+ 224.06463 143.3
[M+HCOO]- 286.06557 173.1
[M+CH3COO]- 300.08122 168.2
[M+Na-2H]- 262.04204 161.3
[M]+ 241.06682 153.6
[M]- 241.06792 153.6
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.