CID 511961

6-[(4-chlorophenyl)methylamino]-3-ethylsulfonyl-pyridine-2-carbonitrile

Structural Information

Molecular Formula
C15H14ClN3O2S
SMILES
CCS(=O)(=O)C1=C(N=C(C=C1)NCC2=CC=C(C=C2)Cl)C#N
InChI
InChI=1S/C15H14ClN3O2S/c1-2-22(20,21)14-7-8-15(19-13(14)9-17)18-10-11-3-5-12(16)6-4-11/h3-8H,2,10H2,1H3,(H,18,19)
InChIKey
WNZWFZDCWCBZCE-UHFFFAOYSA-N
Compound name
6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.04953 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05681 183.2
[M+Na]+ 358.03875 194.5
[M-H]- 334.04225 188.1
[M+NH4]+ 353.08335 195.4
[M+K]+ 374.01269 187.6
[M+H-H2O]+ 318.04679 169.5
[M+HCOO]- 380.04773 193.2
[M+CH3COO]- 394.06338 217.0
[M+Na-2H]- 356.02420 185.3
[M]+ 335.04898 182.6
[M]- 335.05008 182.6
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

No patent data available for this compound.