CID 163203563

Y5s3c7p3t2

Structural Information

Molecular Formula
C13H11ClN2OS
SMILES
[11CH3]SC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)Cl
InChI
InChI=1S/C13H11ClN2OS/c1-18-12-8-9(5-6-10(12)14)16-13(17)11-4-2-3-7-15-11/h2-8H,1H3,(H,16,17)/i1-1
InChIKey
BWRWLAWESQPUSB-BJUDXGSMSA-N
Compound name
N-(4-chloro-3-(111C)methylsulfanylphenyl)pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04678 157.9
[M+Na]+ 300.02872 167.0
[M-H]- 276.03222 163.8
[M+NH4]+ 295.07332 173.9
[M+K]+ 316.00266 160.9
[M+H-H2O]+ 260.03676 150.9
[M+HCOO]- 322.03770 172.1
[M+CH3COO]- 336.05335 197.5
[M+Na-2H]- 298.01417 161.2
[M]+ 277.03895 161.6
[M]- 277.04005 161.6
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.